[4-[(E)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
Formula:C22H13N3O6Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate is not a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate |
| MolecularFormula | C22H13N3O6Cl2S |
| Smiles | N#C/C(/C(Nc1cc(Cl)cc(Cl)c1)=O)=C\c(cc1)ccc1OS(c(cc1)ccc1[N+]([O-])=O)(=O)=O |
| InChI | InChI=1S/C22H13Cl2N3O6S/c23-16-10-17(24)12-18(11-16)26-22(28)15(13-25)9-14-1-5-20(6-2-14)33-34(31,32)21-7-3-19(4-8-21)27(29)30/h1-12H,(H,26,28) |
| InChIK | ICVGOSVZUNSXED-UHFFFAOYSA-N |
| TotalMolweight | 518.332 |
| Molweight | 518.332 |
| MonoisotopicMass | 516.990211 |
| CLogP | 4.1576 |
| CLogS | -6.476 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 361.5 |
| Relative PSA | 0.29615 |
| PolarSurfaceArea | 150.46 |
| Druglikeness | -14.025 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(E)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate | 2 - [4-[(E)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate
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