[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-chlorobenzoate
Formula:C10H6N3O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-chlorobenzoate |
| MolecularFormula | C10H6N3O3Cl |
| Smiles | NC(/C(/C#N)=N/OC(c(cc1)ccc1Cl)=O)=O |
| InChI | InChI=1S/C10H6ClN3O3/c11-7-3-1-6(2-4-7)10(16)17-14-8(5-12)9(13)15/h1-4H,(H2,13,15) |
| InChIK | BTKITAICBRBLEE-UHFFFAOYSA-N |
| TotalMolweight | 251.629 |
| Molweight | 251.629 |
| MonoisotopicMass | 251.009769 |
| CLogP | 0.8813 |
| CLogS | -3.172 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 187.38 |
| Relative PSA | 0.40783 |
| PolarSurfaceArea | 105.54 |
| Druglikeness | -5.0647 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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] 4-chlorobenzoate | 2 - [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-chlorobenzoate
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