4-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]benzenesulfonic acid
Formula:C12H11N3O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 4-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]benzenesulfonic acid |
| MolecularFormula | C12H11N3O3S |
| Smiles | OS(c(cc1)ccc1N/N=C\c1ccncc1)(=O)=O |
| InChI | InChI=1S/C12H11N3O3S/c16-19(17,18)12-3-1-11(2-4-12)15-14-9-10-5-7-13-8-6-10/h1-9,15H,(H,16,17,18) |
| InChIK | SPJLEVJHUHPEEL-UHFFFAOYSA-N |
| TotalMolweight | 277.303 |
| Molweight | 277.303 |
| MonoisotopicMass | 277.052112 |
| CLogP | 1.6107 |
| CLogS | -0.96 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 202.93 |
| Relative PSA | 0.37264 |
| PolarSurfaceArea | 100.03 |
| Druglikeness | 0.59354 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]benzenesulfonic acid | 2 - 4-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]benzenesulfonic acid
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