N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,4,6-trichloroaniline
Formula:C14H9N2O2Cl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,4,6-trichloroaniline is not a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,4,6-trichloroaniline |
| MolecularFormula | C14H9N2O2Cl3 |
| Smiles | Clc(cc1Cl)cc(Cl)c1N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C14H9Cl3N2O2/c15-9-4-10(16)14(11(17)5-9)19-18-6-8-1-2-12-13(3-8)21-7-20-12/h1-6,19H,7H2 |
| InChIK | ULTGDRXDWJJGOV-UHFFFAOYSA-N |
| TotalMolweight | 343.596 |
| Molweight | 343.596 |
| MonoisotopicMass | 341.972959 |
| CLogP | 6.7703 |
| CLogS | -6.068 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 235.76 |
| Relative PSA | 0.18226 |
| PolarSurfaceArea | 42.85 |
| Druglikeness | 1.9387 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,4,6-trichloroaniline | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,4,6-trichloroaniline
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