2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
Formula:C15H11N6O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C15H11N6O3Cl |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(Cn2nnc3c2cccc3)=O)c1Cl)=O |
| InChI | InChI=1S/C15H11ClN6O3/c16-12-6-5-11(22(24)25)7-10(12)8-17-19-15(23)9-21-14-4-2-1-3-13(14)18-20-21/h1-8H,9H2,(H,19,23) |
| InChIK | PYLRLCCNHBTVJX-UHFFFAOYSA-N |
| TotalMolweight | 358.744 |
| Molweight | 358.744 |
| MonoisotopicMass | 358.058116 |
| CLogP | 1.5279 |
| CLogS | -4.536 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 261.16 |
| Relative PSA | 0.36468 |
| PolarSurfaceArea | 117.99 |
| Druglikeness | -3.908 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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