[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] benzoate
Formula:C10H7N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] benzoate is a drug-like molecule.
| MolName | [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] benzoate |
| MolecularFormula | C10H7N3O3 |
| Smiles | NC(/C(/C#N)=N/OC(c1ccccc1)=O)=O |
| InChI | InChI=1S/C10H7N3O3/c11-6-8(9(12)14)13-16-10(15)7-4-2-1-3-5-7/h1-5H,(H2,12,14) |
| InChIK | MIDHIHBARWCZFZ-UHFFFAOYSA-N |
| TotalMolweight | 217.184 |
| Molweight | 217.184 |
| MonoisotopicMass | 217.048742 |
| CLogP | 0.2753 |
| CLogS | -2.436 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 171.96 |
| Relative PSA | 0.44441 |
| PolarSurfaceArea | 105.54 |
| Druglikeness | -5.1307 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] benzoate | 2 - [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] benzoate
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