[4-bromo-2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
Formula:C20H13N3O6BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate |
| MolecularFormula | C20H13N3O6BrClS |
| Smiles | [O-][N+](c(cc1)ccc1S(Oc(cc1)c(/C=N\NC(c(cc2)ccc2Cl)=O)cc1Br)(=O)=O)=O |
| InChI | InChI=1S/C20H13BrClN3O6S/c21-15-3-10-19(31-32(29,30)18-8-6-17(7-9-18)25(27)28)14(11-15)12-23-24-20(26)13-1-4-16(22)5-2-13/h1-12H,(H,24,26) |
| InChIK | LMNGWZYNNHKJJK-UHFFFAOYSA-N |
| TotalMolweight | 538.761 |
| Molweight | 538.761 |
| MonoisotopicMass | 536.939695 |
| CLogP | 4.4901 |
| CLogS | -6.525 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 343.05 |
| Relative PSA | 0.30611 |
| PolarSurfaceArea | 139.03 |
| Druglikeness | -5.1608 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate | 2 - [4-bromo-2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
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