4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid
Formula:C14H11N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C14H11N3O4 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)ccc1C(O)=O)=O |
| InChI | InChI=1S/C14H11N3O4/c18-14(19)11-3-1-10(2-4-11)9-15-16-12-5-7-13(8-6-12)17(20)21/h1-9,16H,(H,18,19) |
| InChIK | PKSIGRHGOAUKCG-UHFFFAOYSA-N |
| TotalMolweight | 285.258 |
| Molweight | 285.258 |
| MonoisotopicMass | 285.074957 |
| CLogP | 3.4044 |
| CLogS | -3.622 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 217.01 |
| Relative PSA | 0.36648 |
| PolarSurfaceArea | 107.51 |
| Druglikeness | -3.3153 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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