2,4,6-trichloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
Formula:C13H7N3O2Cl4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
2,4,6-trichloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]aniline is not a drug-like molecule.
| MolName | 2,4,6-trichloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]aniline |
| MolecularFormula | C13H7N3O2Cl4 |
| Smiles | [O-][N+](c(cc(/C=N\Nc(c(Cl)cc(Cl)c1)c1Cl)cc1)c1Cl)=O |
| InChI | InChI=1S/C13H7Cl4N3O2/c14-8-4-10(16)13(11(17)5-8)19-18-6-7-1-2-9(15)12(3-7)20(21)22/h1-6,19H |
| InChIK | RFRKIGKZAAAMDG-UHFFFAOYSA-N |
| TotalMolweight | 379.03 |
| Molweight | 379.03 |
| MonoisotopicMass | 376.929235 |
| CLogP | 6.3433 |
| CLogS | -6.553 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 254.59 |
| Relative PSA | 0.20971 |
| 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 | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2,4,6-trichloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]aniline | 2 - 2,4,6-trichloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
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