inchi
stringlengths 17
86
| smiles
stringlengths 1
28
| rotational_constant_a
float64 0
620k
| rotational_constant_b
float64 0.34
438
| rotational_constant_c
float64 0.33
283
| dipole_moment
float64 0
29.6
| polarizability
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zero_point_energy
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| heat_capacity
float64 6
47
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C6H12/c1-5-4-6(5,2)3/h5H,4H2,1-3H3/t5-/m0/s1 | CC1CC1(C)C | 4.93979 | 2.82688 | 2.43235 | 0.0963 | 64.09 | -0.2558 | 0.0887 | 0.3445 | 649.5784 | 0.16489 | -235.698987 | -235.691505 | -235.69056 | -235.729399 | 27.904 |
InChI=1S/C5H10O/c1-4-3-5(4,2)6/h4,6H,3H2,1-2H3/t4-,5-/m0/s1 | CC1CC1(C)O | 5.09412 | 2.91073 | 2.50204 | 1.2745 | 56.95 | -0.2458 | 0.0798 | 0.3256 | 607.2163 | 0.141106 | -271.623957 | -271.616756 | -271.615812 | -271.654105 | 26.806 |
InChI=1S/C5H10O/c1-4-5(2,3)6-4/h4H,1-3H3/t4-/m1/s1 | CC1OC1(C)C | 5.42634 | 2.9036 | 2.43856 | 1.7972 | 56.95 | -0.2545 | 0.0923 | 0.3468 | 616.1558 | 0.140619 | -271.630416 | -271.623061 | -271.622116 | -271.660915 | 26.504 |
InChI=1S/C5H11N/c1-5(2)4-6(5)3/h4H2,1-3H3 | CN1CC1(C)C | 5.05749 | 3.02686 | 2.58542 | 1.1514 | 60.96 | -0.219 | 0.0873 | 0.3063 | 612.8334 | 0.153033 | -251.732828 | -251.725481 | -251.724536 | -251.763141 | 26.999 |
InChI=1S/C4H7NO/c1-3-2-4(5)6-3/h3,5H,2H2,1H3/t3-/m0/s1 | CC1CC(=N)O1 | 9.20563 | 2.65868 | 2.33419 | 2.8604 | 51.41 | -0.2598 | 0.0305 | 0.2903 | 567.9978 | 0.108342 | -286.498235 | -286.492393 | -286.491449 | -286.527464 | 21.198 |
InChI=1S/C5H8O/c1-4-2-5(6)3-4/h4H,2-3H2,1H3 | CC1CC(=O)C1 | 9.35988 | 2.40174 | 2.08257 | 2.8997 | 53.83 | -0.2394 | -0.0163 | 0.2231 | 615.4797 | 0.118664 | -270.446915 | -270.440714 | -270.43977 | -270.476747 | 22.568 |
InChI=1S/C4H7NO/c1-3-2-4(6)5-3/h3H,2H2,1H3,(H,5,6)/t3-/m0/s1 | CC1CC(=O)N1 | 9.37628 | 2.54337 | 2.24698 | 3.855 | 50.75 | -0.2465 | 0.0387 | 0.2852 | 578.1159 | 0.108284 | -286.519735 | -286.513686 | -286.512742 | -286.549288 | 21.755 |
InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3/t3-/m0/s1 | CC1CC(=O)O1 | 9.32445 | 2.68104 | 2.36185 | 4.16 | 46.42 | -0.2737 | 0.0124 | 0.2861 | 549.3072 | 0.096346 | -306.403144 | -306.397481 | -306.396537 | -306.432231 | 20.176 |
InChI=1S/C4H7NO/c1-5-2-4(6)3-5/h2-3H2,1H3 | CN1CC(=O)C1 | 10.23307 | 2.52788 | 2.17036 | 2.5981 | 51.1 | -0.2304 | -0.0233 | 0.2071 | 581.4874 | 0.107085 | -286.476486 | -286.470495 | -286.469551 | -286.505845 | 21.382 |
InChI=1S/C4H6O2/c5-3-1-4(6)2-3/h3,5H,1-2H2 | OC1CC(=O)C1 | 9.88123 | 2.46668 | 2.12799 | 3.0457 | 46.78 | -0.242 | -0.0206 | 0.2214 | 568.1088 | 0.095023 | -306.369631 | -306.363717 | -306.362773 | -306.399081 | 21.395 |
InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3/t5-,6+ | CC1CC(C)C1 | 7.8794 | 2.19453 | 2.00483 | 0.1412 | 64.11 | -0.2832 | 0.0906 | 0.3739 | 708.7554 | 0.166237 | -235.700285 | -235.693375 | -235.69243 | -235.730474 | 25.93 |
InChI=1S/C5H10O/c1-4-3-5(2)6-4/h4-5H,3H2,1-2H3/t4-,5+ | CC1CC(C)O1 | 7.09839 | 2.5176 | 2.36131 | 1.5588 | 56.92 | -0.2399 | 0.0942 | 0.3341 | 627.2141 | 0.14242 | -271.628346 | -271.621668 | -271.620724 | -271.658548 | 24.277 |
InChI=1S/C5H10O/c1-4-2-5(6)3-4/h4-6H,2-3H2,1H3/t4-,5+ | CC1CC(O)C1 | 8.21533 | 2.25023 | 2.04733 | 1.398 | 56.88 | -0.253 | 0.0788 | 0.3318 | 659.729 | 0.142766 | -271.62464 | -271.618 | -271.617056 | -271.65458 | 24.723 |
InChI=1S/C4H9NO/c1-5-2-4(6)3-5/h4,6H,2-3H2,1H3 | CN1CC(O)C1 | 8.45455 | 2.48661 | 2.27352 | 1.5574 | 53.9 | -0.2196 | 0.0838 | 0.3034 | 603.8647 | 0.131404 | -287.657053 | -287.650703 | -287.649759 | -287.686678 | 23.314 |
InChI=1S/C4H8O2/c5-3-1-4(6)2-3/h3-6H,1-2H2/t3-,4+ | OC1CC(O)C1 | 8.74308 | 2.25286 | 2.04782 | 1.3233 | 49.09 | -0.2525 | 0.0691 | 0.3216 | 617.3904 | 0.119358 | -307.548619 | -307.542315 | -307.541371 | -307.578204 | 23.5 |
InChI=1S/C6H10/c1-6-2-5(3-6)4-6/h5H,2-4H2,1H3/t5-,6+ | CC12CC(C1)C2 | 5.99752 | 3.39906 | 3.39861 | 0.2077 | 61.09 | -0.2934 | 0.0984 | 0.3917 | 520.6157 | 0.144312 | -234.455424 | -234.449921 | -234.448977 | -234.483864 | 21.869 |
InChI=1S/C5H8O/c1-5-2-4(3-5)6-5/h4H,2-3H2,1H3/t4-,5+ | CC12CC(C1)O2 | 6.22463 | 3.60361 | 3.5536 | 1.8191 | 53.68 | -0.2307 | 0.1012 | 0.3319 | 482.6135 | 0.119521 | -270.370102 | -270.364657 | -270.363713 | -270.398537 | 21.01 |
InChI=1S/C5H9N/c1-5-2-6(3-5)4-5/h2-4H2,1H3 | CC12CN(C1)C2 | 6.36553 | 3.40958 | 3.40949 | 1.9709 | 57.23 | -0.2257 | 0.0834 | 0.3091 | 503.8125 | 0.132764 | -250.478855 | -250.473446 | -250.472502 | -250.507275 | 21.04 |
InChI=1S/C5H8O/c6-5-1-4(2-5)3-5/h4,6H,1-3H2/t4-,5- | OC12CC(C1)C2 | 6.11821 | 3.56308 | 3.551 | 1.329 | 53.49 | -0.2587 | 0.0809 | 0.3397 | 476.4978 | 0.120826 | -270.382725 | -270.377533 | -270.376589 | -270.410876 | 20.67 |
InChI=1S/C4H7NO/c6-4-1-5(2-4)3-4/h6H,1-3H2 | OC12CN(C1)C2 | 6.47877 | 3.57961 | 3.5684 | 1.7613 | 50.04 | -0.2445 | 0.0682 | 0.3126 | 459.4671 | 0.109323 | -286.408473 | -286.403385 | -286.402441 | -286.436586 | 19.785 |
InChI=1S/C5H2O/c1-3-5(6)4-2/h1-2H | O=C(C#C)C#C | 6.57168 | 2.87944 | 2.00217 | 3.1111 | 50.23 | -0.28 | -0.0898 | 0.1902 | 559.9421 | 0.04691 | -266.763445 | -266.757444 | -266.7565 | -266.792861 | 20.497 |
InChI=1S/C4HNO/c1-2-4(6)3-5/h1H | O=C(C#C)C#N | 6.60238 | 2.92418 | 2.0266 | 3.7814 | 44.9 | -0.3156 | -0.121 | 0.1947 | 539.3608 | 0.036304 | -282.861121 | -282.855418 | -282.854474 | -282.890406 | 18.651 |
InChI=1S/C3N2O/c4-1-3(6)2-5 | O=C(C#N)C#N | 6.73683 | 2.93617 | 2.04492 | 0.6341 | 39.71 | -0.3538 | -0.1562 | 0.1977 | 520.8737 | 0.02554 | -298.95295 | -298.94752 | -298.946576 | -298.982096 | 16.955 |
InChI=1S/C4H2O2/c1-2-4(6)3-5/h1,3H | O=CC(=O)C#C | 8.66117 | 2.47638 | 1.92577 | 4.3138 | 43.98 | -0.2672 | -0.1181 | 0.1491 | 570.4143 | 0.046458 | -303.934323 | -303.928202 | -303.927258 | -303.964386 | 19.716 |
InChI=1S/C3HNO2/c4-1-3(6)2-5/h2H | O=CC(=O)C#N | 8.71899 | 2.49294 | 1.93864 | 1.4415 | 38.68 | -0.2978 | -0.1503 | 0.1475 | 551.5682 | 0.035739 | -320.029854 | -320.024005 | -320.023061 | -320.059734 | 18.042 |
InChI=1S/C3H2O3/c4-1-3(6)2-5/h1-2H | O=CC(=O)C=O | 10.85937 | 2.22469 | 1.84643 | 3.4458 | 37.46 | -0.2606 | -0.1455 | 0.1151 | 583.5476 | 0.045968 | -341.097446 | -341.091177 | -341.090233 | -341.128555 | 18.951 |
InChI=1S/C6H6/c1-4-6(3)5-2/h1-2,6H,3H3 | CC(C#C)C#C | 5.48874 | 2.75881 | 1.95689 | 0.6022 | 56.95 | -0.2622 | 0.034 | 0.2962 | 627.8377 | 0.093567 | -232.02593 | -232.019028 | -232.018084 | -232.056008 | 24.829 |
InChI=1S/C5H5N/c1-3-5(2)4-6/h1,5H,2H3/t5-/m0/s1 | CC(C#C)C#N | 5.52804 | 2.80821 | 1.98441 | 3.7481 | 51.99 | -0.2879 | 0.0116 | 0.2995 | 605.1461 | 0.083296 | -248.132701 | -248.126157 | -248.125213 | -248.162616 | 22.726 |
InChI=1S/C4H4N2/c1-4(2-5)3-6/h4H,1H3 | CC(C#N)C#N | 5.61395 | 2.83765 | 2.00723 | 4.1272 | 47.23 | -0.3433 | -0.0129 | 0.3304 | 583.9904 | 0.072887 | -264.235803 | -264.229597 | -264.228653 | -264.265543 | 20.75 |
InChI=1S/C4H4N2/c1-2-4(6)3-5/h1,4H,6H2/t4-/m0/s1 | NC(C#C)C#N | 5.6601 | 2.84529 | 2.01169 | 2.5088 | 48.67 | -0.2798 | -0.003 | 0.2768 | 583.2106 | 0.072434 | -264.171923 | -264.165508 | -264.164564 | -264.201717 | 22.216 |
InChI=1S/C3H3N3/c4-1-3(6)2-5/h3H,6H2 | NC(C#N)C#N | 5.74651 | 2.87292 | 2.03264 | 3.6178 | 43.93 | -0.3037 | -0.0279 | 0.2758 | 562.9596 | 0.061962 | -280.273691 | -280.267611 | -280.266667 | -280.303301 | 20.295 |
InChI=1S/C5H4O/c1-3-5(6)4-2/h1-2,5-6H | OC(C#C)C#C | 5.71265 | 2.8187 | 2.00322 | 1.3299 | 49.83 | -0.2708 | 0.0039 | 0.2747 | 588.5174 | 0.070081 | -267.944278 | -267.937674 | -267.93673 | -267.97414 | 23.408 |
InChI=1S/C4H3NO/c1-2-4(6)3-5/h1,4,6H/t4-/m0/s1 | OC(C#C)C#N | 5.7683 | 2.8663 | 2.03108 | 3.263 | 45.03 | -0.3019 | -0.0199 | 0.2821 | 566.4572 | 0.05969 | -284.048718 | -284.042467 | -284.041523 | -284.078408 | 21.363 |
InChI=1S/C3H2N2O/c4-1-3(6)2-5/h3,6H | OC(C#N)C#N | 5.87397 | 2.89114 | 2.05305 | 2.3093 | 40.41 | -0.3463 | -0.0464 | 0.3 | 546.2842 | 0.04917 | -300.148891 | -300.142982 | -300.142038 | -300.178386 | 19.442 |
InChI=1S/C5H6O/c1-3-5(2)4-6/h1,4-5H,2H3/t5-/m1/s1 | CC(C=O)C#C | 5.76079 | 2.56761 | 1.90777 | 2.3065 | 52.76 | -0.2536 | -0.0324 | 0.2213 | 632.3767 | 0.093434 | -269.207716 | -269.20074 | -269.199796 | -269.238596 | 23.743 |
InChI=1S/C4H5NO/c1-4(2-5)3-6/h3-4H,1H3/t4-/m1/s1 | CC(C=O)C#N | 6.06166 | 2.54178 | 1.91991 | 2.7273 | 47.71 | -0.2801 | -0.0545 | 0.2256 | 611.9888 | 0.083083 | -285.313284 | -285.306637 | -285.305693 | -285.344071 | 21.73 |
InChI=1S/C4H4O2/c1-2-4(6)3-5/h1,3-4,6H/t4-/m1/s1 | OC(C=O)C#C | 6.90658 | 2.63327 | 2.09593 | 2.1664 | 45.31 | -0.2709 | -0.0493 | 0.2216 | 567.4229 | 0.070272 | -305.130184 | -305.123844 | -305.1229 | -305.160099 | 21.821 |
InChI=1S/C3H3NO2/c4-1-3(6)2-5/h2-3,6H/t3-/m1/s1 | OC(C=O)C#N | 7.04619 | 2.65258 | 2.11311 | 2.9799 | 40.49 | -0.3073 | -0.0733 | 0.234 | 547.2998 | 0.059833 | -321.233569 | -321.227582 | -321.226638 | -321.263248 | 19.861 |
InChI=1S/C4H6O2/c1-4(2-5)3-6/h2-4H,1H3 | CC(C=O)C=O | 5.40263 | 2.49803 | 1.88284 | 3.0426 | 48.36 | -0.2559 | -0.0573 | 0.1986 | 637.0667 | 0.093292 | -306.383308 | -306.376314 | -306.37537 | -306.414827 | 22.644 |
InChI=1S/C3H6N2O/c1-5(2-4)3-6/h2-4H,1H3 | CN(C=N)C=O | 9.01877 | 2.42338 | 1.93317 | 2.4166 | 51.06 | -0.2595 | -0.0171 | 0.2424 | 607.0428 | 0.096802 | -302.579718 | -302.573326 | -302.572382 | -302.60969 | 21.581 |
InChI=1S/C3H5NO2/c1-4(2-5)3-6/h2-3H,1H3 | CN(C=O)C=O | 9.04216 | 2.43702 | 1.943 | 0.6161 | 45.8 | -0.2725 | -0.0352 | 0.2374 | 588.7943 | 0.084124 | -322.477268 | -322.470851 | -322.469907 | -322.507813 | 20.743 |
InChI=1S/C3H4O3/c4-1-3(6)2-5/h1-3,6H | OC(C=O)C=O | 7.13566 | 2.54107 | 2.18191 | 3.3417 | 41.69 | -0.2649 | -0.0663 | 0.1986 | 555.1885 | 0.070094 | -342.307696 | -342.301481 | -342.300537 | -342.33778 | 20.624 |
InChI=1S/C3H5N3/c1-6-3(5)2-4/h1H3,(H2,5,6) | CN=C(N)C#N | 8.69706 | 2.39967 | 1.90493 | 5.1006 | 50.92 | -0.2622 | -0.0399 | 0.2223 | 616.0271 | 0.084203 | -281.480993 | -281.474271 | -281.473326 | -281.51108 | 22.896 |
InChI=1S/C3H6N2O/c1-5-3(4)2-6/h2H,1H3,(H2,4,5) | CN=C(N)C=O | 9.49914 | 2.31209 | 1.88308 | 2.7489 | 50.95 | -0.2476 | -0.0605 | 0.187 | 629.4902 | 0.095327 | -302.564379 | -302.557593 | -302.556649 | -302.594563 | 23.292 |
InChI=1S/C5H6O/c1-3-5(6)4-2/h1H,4H2,2H3 | CCC(=O)C#C | 8.71587 | 2.21187 | 1.80306 | 2.733 | 53.26 | -0.264 | -0.0552 | 0.2087 | 663.4092 | 0.09367 | -269.216969 | -269.210012 | -269.209068 | -269.247773 | 23.625 |
InChI=1S/C4H5NO/c1-2-4(6)3-5/h2H2,1H3 | CCC(=O)C#N | 8.70299 | 2.23063 | 1.81499 | 3.5163 | 48.11 | -0.2976 | -0.0854 | 0.2122 | 643.1284 | 0.08307 | -285.317454 | -285.31081 | -285.309865 | -285.34803 | 21.82 |
InChI=1S/C3H5N3/c1-6-3(5)2-4/h1H3,(H2,5,6) | CNC(=N)C#N | 8.75975 | 2.3713 | 1.88895 | 3.0753 | 50.21 | -0.2527 | -0.0407 | 0.2121 | 618.7695 | 0.084889 | -281.484877 | -281.478065 | -281.477121 | -281.515408 | 22.345 |
InChI=1S/C4H5NO/c1-3-4(6)5-2/h1H,2H3,(H,5,6) | CNC(=O)C#C | 8.88595 | 2.34892 | 1.87991 | 3.6839 | 51 | -0.2591 | -0.0243 | 0.2349 | 627.8913 | 0.0833 | -285.282532 | -285.275639 | -285.274695 | -285.313335 | 22.928 |
InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3 | COC(=O)C#C | 9.60396 | 2.43366 | 1.96569 | 1.7556 | 46.66 | -0.2806 | -0.0424 | 0.2382 | 595.6777 | 0.071026 | -305.155985 | -305.149492 | -305.148548 | -305.186165 | 21.393 |
InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3 | COC(=O)C#N | 9.53061 | 2.46518 | 1.98316 | 4.0593 | 41.61 | -0.3197 | -0.0717 | 0.248 | 575.2916 | 0.06048 | -321.254976 | -321.248781 | -321.247837 | -321.285034 | 19.572 |
InChI=1S/C4H4O2/c1-2-4(6)3-5/h1,5H,3H2 | OCC(=O)C#C | 8.88065 | 2.27616 | 1.83245 | 4.1336 | 46.43 | -0.2661 | -0.0573 | 0.2088 | 617.4214 | 0.070046 | -305.130313 | -305.123605 | -305.122661 | -305.160728 | 22.333 |
InChI=1S/C3H3NO2/c4-1-3(6)2-5/h5H,2H2 | OCC(=O)C#N | 8.85788 | 2.30124 | 1.84768 | 4.1197 | 41.54 | -0.3004 | -0.0881 | 0.2122 | 596.5667 | 0.059291 | -321.230055 | -321.223616 | -321.222672 | -321.260329 | 20.617 |
InChI=1S/C4H6O2/c1-2-4(6)3-5/h3H,2H2,1H3 | CCC(=O)C=O | 6.71474 | 2.47373 | 1.84838 | 1.0401 | 47.28 | -0.2515 | -0.0944 | 0.1571 | 641.1289 | 0.093575 | -306.392828 | -306.385878 | -306.384934 | -306.424157 | 22.634 |
InChI=1S/C3H6N2O/c1-5-3(4)2-6/h2H,1H3,(H2,4,5) | CNC(=N)C=O | 9.85085 | 2.21586 | 1.83111 | 3.7361 | 49.61 | -0.2388 | -0.0681 | 0.1707 | 643.2539 | 0.095538 | -302.558547 | -302.551612 | -302.550668 | -302.589229 | 22.92 |
InChI=1S/C3H5NO2/c1-4-3(6)2-5/h2H,1H3,(H,4,6) | CNC(=O)C=O | 10.0137 | 2.20959 | 1.83112 | 5.2806 | 45.79 | -0.2505 | -0.0726 | 0.178 | 633.9378 | 0.083118 | -322.454079 | -322.447243 | -322.446299 | -322.485128 | 21.909 |
InChI=1S/C3H4O3/c1-6-3(5)2-4/h2H,1H3 | COC(=O)C=O | 10.36953 | 2.31178 | 1.91314 | 3.7746 | 40.92 | -0.2683 | -0.0862 | 0.1821 | 600.9282 | 0.070937 | -342.329232 | -342.322736 | -342.321792 | -342.359811 | 20.46 |
InChI=1S/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2 | OCC(=O)C=O | 10.18019 | 2.11712 | 1.7719 | 5.1353 | 41.26 | -0.2516 | -0.0953 | 0.1563 | 627.7041 | 0.069653 | -342.297848 | -342.291172 | -342.290228 | -342.328622 | 21.411 |
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 | CCC(=O)CC | 8.93073 | 1.94183 | 1.65971 | 2.5012 | 57 | -0.2412 | -0.0057 | 0.2356 | 770.4633 | 0.140552 | -271.666841 | -271.658902 | -271.657958 | -271.699649 | 26.577 |
InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 | CCC(=O)CO | 9.27952 | 1.97063 | 1.67949 | 3.84 | 50.24 | -0.2429 | -0.0073 | 0.2356 | 723.3895 | 0.116949 | -307.58009 | -307.572434 | -307.571489 | -307.612431 | 25.279 |
InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6) | CCC(=O)NC | 8.85645 | 2.05431 | 1.76094 | 3.4247 | 54.61 | -0.2422 | 0.0378 | 0.28 | 725.6801 | 0.130452 | -287.732329 | -287.724552 | -287.723608 | -287.764875 | 25.744 |
InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3 | CCC(=O)OC | 9.53439 | 2.13951 | 1.80586 | 1.6323 | 50.2 | -0.268 | 0.0192 | 0.2871 | 694.4729 | 0.118017 | -307.61045 | -307.602997 | -307.602053 | -307.642398 | 24.367 |
InChI=1S/C3H7NO2/c1-4-3(6)2-5/h5H,2H2,1H3,(H,4,6) | CNC(=O)CO | 9.16916 | 2.08247 | 1.78086 | 4.3706 | 47.75 | -0.2433 | 0.0274 | 0.2707 | 681.2313 | 0.106577 | -323.644468 | -323.636751 | -323.635807 | -323.67712 | 24.645 |
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) | CNC(=O)NC | 9.81743 | 2.15461 | 1.81196 | 3.5856 | 51.35 | -0.2383 | 0.067 | 0.3052 | 689.1369 | 0.119461 | -303.787203 | -303.779425 | -303.778481 | -303.819322 | 25.314 |
InChI=1S/C3H7NO2/c1-4-3(5)6-2/h1-2H3,(H,4,5) | CNC(=O)OC | 10.0298 | 2.24766 | 1.87969 | 2.2967 | 47.42 | -0.2496 | 0.0662 | 0.3158 | 657.9646 | 0.107261 | -323.6692 | -323.661699 | -323.660754 | -323.701214 | 23.827 |
InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3 | COC(=O)CN | 9.70719 | 2.14704 | 1.81406 | 1.6419 | 46.49 | -0.2466 | 0.015 | 0.2616 | 669.5959 | 0.107439 | -323.652284 | -323.644911 | -323.643967 | -323.684119 | 23.834 |
InChI=1S/C3H6O3/c1-6-3(5)2-4/h4H,2H2,1H3 | COC(=O)CO | 10.04823 | 2.20536 | 1.85033 | 2.8141 | 43.25 | -0.2705 | 0.0032 | 0.2737 | 640.0833 | 0.094874 | -343.531666 | -343.524693 | -343.523749 | -343.562703 | 22.716 |
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 | OCC(=O)CO | 9.64235 | 1.99929 | 1.69878 | 5.1141 | 43.53 | -0.2447 | -0.01 | 0.2348 | 677.014 | 0.09331 | -343.492484 | -343.485107 | -343.484162 | -343.524104 | 24.017 |
InChI=1S/C4H9NO/c1-4(5-2)6-3/h1-3H3 | COC(C)=NC | 5.62304 | 2.78995 | 1.93208 | 0.8775 | 55.68 | -0.2427 | 0.0334 | 0.2761 | 667.2341 | 0.129176 | -287.697316 | -287.689416 | -287.688472 | -287.729866 | 25.912 |
InChI=1S/C5H8O/c1-3-5(2)4-6/h1,5-6H,4H2,2H3/t5-/m1/s1 | CC(CO)C#C | 6.77272 | 2.23073 | 1.78456 | 1.3163 | 55.08 | -0.2613 | 0.0553 | 0.3166 | 682.8459 | 0.117465 | -270.3961 | -270.388643 | -270.387698 | -270.426967 | 26.225 |
InChI=1S/C4H7NO/c1-4(2-5)3-6/h4,6H,3H2,1H3/t4-/m1/s1 | CC(CO)C#N | 6.78215 | 2.26625 | 1.80707 | 3.7371 | 50.15 | -0.2896 | 0.035 | 0.3246 | 658.6943 | 0.107232 | -286.504534 | -286.497432 | -286.496488 | -286.535239 | 24.138 |
InChI=1S/C6H10/c1-4-6(3)5-2/h1,6H,5H2,2-3H3/t6-/m0/s1 | CCC(C)C#C | 6.4208 | 2.16929 | 1.73642 | 0.7089 | 62.36 | -0.2575 | 0.0581 | 0.3157 | 736.4751 | 0.14095 | -234.474088 | -234.466434 | -234.46549 | -234.505226 | 27.469 |
InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m1/s1 | CCC(C)C#N | 6.42417 | 2.20162 | 1.75659 | 4.0632 | 57.23 | -0.3144 | 0.0383 | 0.3527 | 712.3282 | 0.130797 | -250.583259 | -250.575974 | -250.57503 | -250.614218 | 25.346 |
InChI=1S/C4H8N2/c1-2-4(6)3-5/h4H,2,6H2,1H3/t4-/m1/s1 | CCC(N)C#N | 6.84522 | 2.20034 | 1.78254 | 2.8538 | 54.01 | -0.2695 | 0.0286 | 0.298 | 689.9612 | 0.119956 | -266.626759 | -266.619585 | -266.618641 | -266.657544 | 24.891 |
InChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3/t5-/m0/s1 | CCC(O)C#C | 7.14633 | 2.18885 | 1.78723 | 1.3296 | 55.33 | -0.2649 | 0.0332 | 0.2982 | 693.4546 | 0.117373 | -270.397474 | -270.390091 | -270.389147 | -270.428268 | 26.198 |
InChI=1S/C4H7NO/c1-2-4(6)3-5/h4,6H,2H2,1H3/t4-/m1/s1 | CCC(O)C#N | 7.1361 | 2.21726 | 1.80468 | 3.3465 | 50.37 | -0.3028 | 0.0117 | 0.3145 | 670.8765 | 0.107081 | -286.50404 | -286.497024 | -286.49608 | -286.534653 | 24.136 |
InChI=1S/C4H8N2/c1-4(3-5)6-2/h4,6H,1-2H3/t4-/m0/s1 | CNC(C)C#N | 6.53292 | 2.30631 | 1.82542 | 4.4075 | 54.08 | -0.2424 | 0.0288 | 0.2711 | 680.4479 | 0.119301 | -266.615452 | -266.608241 | -266.607297 | -266.646318 | 24.789 |
InChI=1S/C5H8O/c1-4-5(2)6-3/h1,5H,2-3H3/t5-/m0/s1 | COC(C)C#C | 6.54157 | 2.38245 | 1.86601 | 1.41 | 55.84 | -0.2538 | 0.0395 | 0.2933 | 675.6208 | 0.116766 | -270.38418 | -270.376713 | -270.375769 | -270.415376 | 25.831 |
InChI=1S/C4H7NO/c1-4(3-5)6-2/h4H,1-2H3/t4-/m0/s1 | COC(C)C#N | 4.3707 | 3.32059 | 2.02436 | 3.2128 | 50.59 | -0.2865 | 0.0177 | 0.3042 | 619.0012 | 0.106659 | -286.495035 | -286.487984 | -286.48704 | -286.525708 | 23.771 |
InChI=1S/C3H6N2O/c4-1-3(5)2-6/h3,6H,2,5H2/t3-/m1/s1 | NC(CO)C#N | 7.18808 | 2.28721 | 1.83758 | 4.5745 | 46.66 | -0.2619 | 0.0215 | 0.2834 | 634.7561 | 0.096396 | -302.545112 | -302.538187 | -302.537242 | -302.575574 | 23.603 |
InChI=1S/C3H7N3/c4-1-3(6)2-5/h3H,1,4,6H2/t3-/m1/s1 | NCC(N)C#N | 7.05534 | 2.24882 | 1.81798 | 4.8739 | 50.26 | -0.2534 | 0.0266 | 0.28 | 658.1766 | 0.109366 | -282.667163 | -282.660209 | -282.659265 | -282.697592 | 24.235 |
InChI=1S/C3H6N2O/c4-1-3(6)2-5/h3,6H,1,4H2/t3-/m1/s1 | NCC(O)C#N | 7.3849 | 2.26347 | 1.83608 | 3.5369 | 46.88 | -0.2549 | 0.0078 | 0.2627 | 640.0746 | 0.096532 | -302.545562 | -302.538783 | -302.537839 | -302.575827 | 23.453 |
InChI=1S/C4H6O2/c1-2-4(6)3-5/h1,4-6H,3H2/t4-/m0/s1 | OCC(O)C#C | 7.64075 | 2.25059 | 1.83982 | 2.1731 | 48.25 | -0.2624 | 0.0188 | 0.2813 | 638.4935 | 0.094585 | -306.320806 | -306.313986 | -306.313042 | -306.351017 | 24.263 |
InChI=1S/C3H5NO2/c4-1-3(6)2-5/h3,5-6H,2H2/t3-/m0/s1 | OCC(O)C#N | 7.60375 | 2.27643 | 1.85366 | 2.1065 | 43.5 | -0.2878 | -0.0038 | 0.2839 | 617.6379 | 0.084113 | -322.425235 | -322.418738 | -322.417794 | -322.455292 | 22.348 |
InChI=1S/C4H8O2/c1-4(2-5)3-6/h2,4,6H,3H2,1H3/t4-/m1/s1 | CC(CO)C=O | 5.49762 | 2.51451 | 1.86401 | 1.4722 | 50.03 | -0.2523 | -0.0219 | 0.2304 | 656.247 | 0.117353 | -307.574899 | -307.567493 | -307.566549 | -307.606203 | 24.974 |
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1 | CCC(C)C=O | 5.92856 | 2.12695 | 1.72359 | 2.7619 | 57.5 | -0.2451 | -0.0181 | 0.227 | 739.4896 | 0.140783 | -271.651913 | -271.644175 | -271.643231 | -271.683985 | 26.342 |
InChI=1S/C4H8O2/c1-2-4(6)3-5/h3-4,6H,2H2,1H3/t4-/m1/s1 | CCC(O)C=O | 8.00702 | 2.15035 | 1.83174 | 2.216 | 50.71 | -0.2736 | -0.0372 | 0.2365 | 676.7821 | 0.117766 | -307.581989 | -307.574957 | -307.574013 | -307.612724 | 24.411 |
InChI=1S/C4H9NO/c1-3-5(2)4-6/h4H,3H2,1-2H3 | CCN(C)C=O | 6.74283 | 2.26803 | 1.90839 | 3.8246 | 55.18 | -0.2407 | 0.0328 | 0.2735 | 680.8869 | 0.130695 | -287.720383 | -287.713033 | -287.712089 | -287.75175 | 24.851 |
InChI=1S/C4H8O2/c1-4(3-5)6-2/h3-4H,1-2H3/t4-/m0/s1 | COC(C)C=O | 7.46103 | 2.22365 | 1.82004 | 2.7851 | 50.45 | -0.2545 | -0.0276 | 0.2269 | 676.5067 | 0.116572 | -307.566593 | -307.559107 | -307.558163 | -307.598185 | 24.765 |
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 | OCC(O)C=O | 8.22625 | 2.23737 | 1.90488 | 1.2875 | 43.58 | -0.2662 | -0.0476 | 0.2186 | 618.5337 | 0.094809 | -343.5036 | -343.497024 | -343.49608 | -343.533909 | 22.686 |
InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3 | CC(CO)CO | 7.1409 | 1.93367 | 1.65547 | 2.6348 | 53.08 | -0.2607 | 0.0735 | 0.3342 | 743.5937 | 0.141197 | -308.75909 | -308.751086 | -308.750141 | -308.790858 | 27.566 |
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 | CCC(C)CC | 6.53322 | 1.83734 | 1.58068 | 0.067 | 67.19 | -0.303 | 0.0843 | 0.3874 | 855.476 | 0.188227 | -236.916125 | -236.907738 | -236.906794 | -236.948351 | 30.015 |
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1 | CCC(C)CO | 6.83866 | 1.88641 | 1.61861 | 1.3482 | 60.09 | -0.2625 | 0.0783 | 0.3408 | 798.4108 | 0.164837 | -272.838189 | -272.830053 | -272.829108 | -272.870013 | 28.743 |
InChI=1S/C5H12O/c1-4-5(2)6-3/h5H,4H2,1-3H3/t5-/m1/s1 | CCC(C)OC | 4.54162 | 2.61906 | 1.81897 | 1.0377 | 60.6 | -0.248 | 0.0861 | 0.3341 | 743.1891 | 0.164188 | -272.834623 | -272.826448 | -272.825504 | -272.866669 | 28.45 |
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 | CCC(O)CC | 7.30037 | 1.88258 | 1.63985 | 1.4336 | 60.24 | -0.2621 | 0.0721 | 0.3342 | 805.7386 | 0.164626 | -272.844804 | -272.836705 | -272.835761 | -272.876509 | 28.828 |
InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1 | CCC(O)CO | 7.70308 | 1.93499 | 1.67435 | 2.3512 | 52.93 | -0.256 | 0.0618 | 0.3178 | 748.8236 | 0.141924 | -308.768073 | -308.760556 | -308.759611 | -308.799183 | 26.859 |
InChI=1S/C4H10O2/c1-4(3-5)6-2/h4-5H,3H2,1-2H3/t4-/m0/s1 | COC(C)CO | 5.34544 | 2.4935 | 2.04825 | 2.2435 | 53.28 | -0.2545 | 0.079 | 0.3335 | 670.6307 | 0.141335 | -308.757315 | -308.74959 | -308.748646 | -308.788936 | 26.699 |
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 | OCC(O)CO | 8.07928 | 1.9819 | 1.70664 | 1.7715 | 45.75 | -0.2606 | 0.049 | 0.3096 | 694.4975 | 0.118969 | -344.689237 | -344.682195 | -344.681251 | -344.719856 | 25.116 |
InChI=1S/C6H8/c1-3-6(2)4-5-6/h1H,4-5H2,2H3 | CC1(CC1)C#C | 5.65815 | 3.06401 | 2.39381 | 0.7654 | 59.61 | -0.24 | 0.0571 | 0.2972 | 582.3195 | 0.118255 | -233.255259 | -233.2487 | -233.247756 | -233.284774 | 24.638 |
InChI=1S/C5H7N/c1-5(4-6)2-3-5/h2-3H2,1H3 | CC1(CC1)C#N | 5.6186 | 3.15251 | 2.43943 | 4.1425 | 54.31 | -0.2853 | 0.037 | 0.3224 | 559.2985 | 0.108158 | -249.363808 | -249.357626 | -249.356681 | -249.393152 | 22.416 |
InChI=1S/C5H7N/c1-3-5(2)4-6-5/h1,6H,4H2,2H3/t5-/m1/s1 | CC1(CN1)C#C | 5.918 | 3.08345 | 2.40985 | 1.9146 | 56 | -0.2444 | 0.0441 | 0.2885 | 564.5299 | 0.106988 | -249.293044 | -249.286674 | -249.285729 | -249.322437 | 23.611 |
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