4-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]benzoic acid
Formula:C15H11N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C15H11N3O6 |
| Smiles | [O-][N+](c1c(/C=N\Nc(cc2)ccc2C(O)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C15H11N3O6/c19-15(20)9-1-3-11(4-2-9)17-16-7-10-5-13-14(24-8-23-13)6-12(10)18(21)22/h1-7,17H,8H2,(H,19,20) |
| InChIK | MCSXOTNOLOIHTL-UHFFFAOYSA-N |
| TotalMolweight | 329.267 |
| Molweight | 329.267 |
| MonoisotopicMass | 329.064787 |
| CLogP | 3.5158 |
| CLogS | -4.333 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 237.27 |
| Relative PSA | 0.41948 |
| PolarSurfaceArea | 125.97 |
| Druglikeness | -3.3823 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]benzoic acid | 2 - 4-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]benzoic acid
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