4-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid
Formula:C13H11N3O5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 4-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid |
| MolecularFormula | C13H11N3O5S |
| Smiles | [O-][N+](c1cccc(/C=N\Nc(cc2)ccc2S(O)(=O)=O)c1)=O |
| InChI | InChI=1S/C13H11N3O5S/c17-16(18)12-3-1-2-10(8-12)9-14-15-11-4-6-13(7-5-11)22(19,20)21/h1-9,15H,(H,19,20,21) |
| InChIK | SAVFSAFMBXOSBY-UHFFFAOYSA-N |
| TotalMolweight | 321.312 |
| Molweight | 321.312 |
| MonoisotopicMass | 321.041942 |
| CLogP | 1.69 |
| CLogS | -2.215 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 227.84 |
| Relative PSA | 0.41727 |
| PolarSurfaceArea | 132.96 |
| Druglikeness | -4.3781 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid | 2 - 4-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid
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