[(Z)-(2-amino-1-cyano-2-oxoethylidene)amino] benzenesulfonate
Formula:C9H7N3O4S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
[(Z)-(2-amino-1-cyano-2-oxoethylidene)amino] benzenesulfonate is a drug-like molecule.
| MolName | [(Z)-(2-amino-1-cyano-2-oxoethylidene)amino] benzenesulfonate |
| MolecularFormula | C9H7N3O4S |
| Smiles | NC(/C(/C#N)=N\OS(c1ccccc1)(=O)=O)=O |
| InChI | InChI=1S/C9H7N3O4S/c10-6-8(9(11)13)12-16-17(14,15)7-4-2-1-3-5-7/h1-5H,(H2,11,13) |
| InChIK | AOMNPLATGYNULW-UHFFFAOYSA-N |
| TotalMolweight | 253.238 |
| Molweight | 253.238 |
| MonoisotopicMass | 253.015727 |
| CLogP | 0.4998 |
| CLogS | -1.509 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 182.79 |
| Relative PSA | 0.50309 |
| PolarSurfaceArea | 130.99 |
| Druglikeness | -7.4569 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
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1 - [(Z)-(2-amino-1-cyano-2-oxoethylidene)amino] benzenesulfonate | 2 - [(Z)-(2-amino-1-cyano-2-oxoethylidene)amino] benzenesulfonate
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