4M-962
Formula:C9H11N3O3
CAS:10001-46-4
| Property | Value |
| Casrn | 10001-46-4 |
| MolName | 4M-962 |
| MolecularFormula | C9H11N3O3 |
| Smiles | CN(C(C(CCC(N1)=O)=C1N1C)=O)C1=O |
| InChI | InChI=1S/C9H11N3O3/c1-11-7-5(3-4-6(13)10-7)8(14)12(2)9(11)15/h3-4H2,1-2H3,(H,10,13) |
| InChIK | WZSUVCBRYNJAFH-UHFFFAOYSA-N |
| CanonicalSyTyLFy | aff7f3b02a77ce44 |
| TotalMolweight | 209.204 |
| Molweight | 209.204 |
| MonoisotopicMass | 209.080042 |
| CLogP | -0.2112 |
| CLogS | -2.003 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 146.77 |
| Relative PSA | 0.393 |
| PolarSurfaceArea | 69.72 |
| Druglikeness | 1.9565 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.53333 |
| Molecula Flexibility | 0.087684 |
| Molecular Complexity | 0.83144 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 4 |
| Amides | 3 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |