4-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid
Formula:C9H8N4O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
4-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 4-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid |
| MolecularFormula | C9H8N4O4S |
| Smiles | NC(/C(/C#N)=N\Nc(cc1)ccc1S(O)(=O)=O)=O |
| InChI | InChI=1S/C9H8N4O4S/c10-5-8(9(11)14)13-12-6-1-3-7(4-2-6)18(15,16)17/h1-4,12H,(H2,11,14)(H,15,16,17) |
| InChIK | KYPSXUKQNZCEPV-UHFFFAOYSA-N |
| TotalMolweight | 268.253 |
| Molweight | 268.253 |
| MonoisotopicMass | 268.026626 |
| CLogP | -1.0312 |
| CLogS | -0.42 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 190.6 |
| Relative PSA | 0.55887 |
| PolarSurfaceArea | 154.02 |
| Druglikeness | -2.5528 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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