[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 2,4-dichlorobenzoate
Formula:C21H13N3O6Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 2,4-dichlorobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 2,4-dichlorobenzoate |
| MolecularFormula | C21H13N3O6Cl2 |
| Smiles | [O-][N+](c(cc(/C=N\NC(c(cc1)ccc1O)=O)cc1)c1OC(c(ccc(Cl)c1)c1Cl)=O)=O |
| InChI | InChI=1S/C21H13Cl2N3O6/c22-14-4-7-16(17(23)10-14)21(29)32-19-8-1-12(9-18(19)26(30)31)11-24-25-20(28)13-2-5-15(27)6-3-13/h1-11,27H,(H,25,28) |
| InChIK | GJRBNWNDSXNFNP-UHFFFAOYSA-N |
| TotalMolweight | 474.255 |
| Molweight | 474.255 |
| MonoisotopicMass | 473.018141 |
| CLogP | 4.5768 |
| CLogS | -6.827 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 335.36 |
| Relative PSA | 0.30585 |
| PolarSurfaceArea | 133.81 |
| Druglikeness | -1.0222 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 2,4-dichlorobenzoate | 2 - [4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 2,4-dichlorobenzoate
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