[4-bromo-2-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
Formula:C20H12N3O6BrCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate |
| MolecularFormula | C20H12N3O6BrCl2S |
| Smiles | [O-][N+](c(cc1)ccc1S(Oc(cc1)c(/C=N\NC(c(ccc(Cl)c2)c2Cl)=O)cc1Br)(=O)=O)=O |
| InChI | InChI=1S/C20H12BrCl2N3O6S/c21-13-1-8-19(32-33(30,31)16-5-3-15(4-6-16)26(28)29)12(9-13)11-24-25-20(27)17-7-2-14(22)10-18(17)23/h1-11H,(H,25,27) |
| InChIK | WCNZZMCDDFEIDE-UHFFFAOYSA-N |
| TotalMolweight | 573.206 |
| Molweight | 573.206 |
| MonoisotopicMass | 570.900722 |
| CLogP | 5.0961 |
| CLogS | -7.261 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 358.47 |
| Relative PSA | 0.29294 |
| PolarSurfaceArea | 139.03 |
| Druglikeness | -5.802 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate | 2 - [4-bromo-2-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
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