2,4,6-trichloro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
Formula:C13H8N3O2Cl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
2,4,6-trichloro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline is not a drug-like molecule.
| MolName | 2,4,6-trichloro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline |
| MolecularFormula | C13H8N3O2Cl3 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc(c(Cl)cc(Cl)c2)c2Cl)cc1)=O |
| InChI | InChI=1S/C13H8Cl3N3O2/c14-9-5-11(15)13(12(16)6-9)18-17-7-8-1-3-10(4-2-8)19(20)21/h1-7,18H |
| InChIK | PUXWMNDTPDDFOH-UHFFFAOYSA-N |
| TotalMolweight | 344.585 |
| Molweight | 344.585 |
| MonoisotopicMass | 342.968208 |
| CLogP | 5.7373 |
| CLogS | -5.817 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 239.17 |
| Relative PSA | 0.22323 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -3.1042 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2,4,6-trichloro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline | 2 - 2,4,6-trichloro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
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