2-chloro-5-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]benzoic acid
Formula:C15H10N3O6Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-chloro-5-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 2-chloro-5-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C15H10N3O6Cl |
| Smiles | [O-][N+](c1c(/C=N\Nc(cc2)cc(C(O)=O)c2Cl)cc2OCOc2c1)=O |
| InChI | InChI=1S/C15H10ClN3O6/c16-11-2-1-9(4-10(11)15(20)21)18-17-6-8-3-13-14(25-7-24-13)5-12(8)19(22)23/h1-6,18H,7H2,(H,20,21) |
| InChIK | UFNCNPOWINEHSW-UHFFFAOYSA-N |
| TotalMolweight | 363.712 |
| Molweight | 363.712 |
| MonoisotopicMass | 363.025814 |
| CLogP | 4.1218 |
| CLogS | -5.069 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 252.69 |
| Relative PSA | 0.39388 |
| PolarSurfaceArea | 125.97 |
| Druglikeness | -3.3073 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-chloro-5-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]benzoic acid | 2 - 2-chloro-5-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]benzoic acid
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