[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Formula:C21H15N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C21H15N3O6 |
| Smiles | [O-][N+](c1cc(C(Oc2ccc(/C=N\NC(c(cc3)ccc3O)=O)cc2)=O)ccc1)=O |
| InChI | InChI=1S/C21H15N3O6/c25-18-8-6-15(7-9-18)20(26)23-22-13-14-4-10-19(11-5-14)30-21(27)16-2-1-3-17(12-16)24(28)29/h1-13,25H,(H,23,26) |
| InChIK | MBGBXEBZIBFUOZ-UHFFFAOYSA-N |
| TotalMolweight | 405.365 |
| Molweight | 405.365 |
| MonoisotopicMass | 405.096087 |
| CLogP | 3.3648 |
| CLogS | -5.355 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 304.52 |
| Relative PSA | 0.33683 |
| PolarSurfaceArea | 133.81 |
| Druglikeness | -1.0774 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
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