[(Z)-(1-amino-2-chloroethylidene)amino] 4-nitrobenzoate
Formula:C9H8N3O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(Z)-(1-amino-2-chloroethylidene)amino] 4-nitrobenzoate is a drug-like molecule.
| MolName | [(Z)-(1-amino-2-chloroethylidene)amino] 4-nitrobenzoate |
| MolecularFormula | C9H8N3O4Cl |
| Smiles | N/C(/CCl)=N\OC(c(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C9H8ClN3O4/c10-5-8(11)12-17-9(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2,(H2,11,12) |
| InChIK | HAWHYMHYQVGJLR-UHFFFAOYSA-N |
| TotalMolweight | 257.633 |
| Molweight | 257.633 |
| MonoisotopicMass | 257.020334 |
| CLogP | 0.936 |
| CLogS | -3.227 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 185.35 |
| Relative PSA | 0.43291 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -7.8424 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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