2,4,6-trichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]aniline
Formula:C11H6N3O2Cl3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
2,4,6-trichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]aniline is not a drug-like molecule.
| MolName | 2,4,6-trichloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]aniline |
| MolecularFormula | C11H6N3O2Cl3S |
| Smiles | [O-][N+](c1ccc(/C=N\Nc(c(Cl)cc(Cl)c2)c2Cl)s1)=O |
| InChI | InChI=1S/C11H6Cl3N3O2S/c12-6-3-8(13)11(9(14)4-6)16-15-5-7-1-2-10(20-7)17(18)19/h1-5,16H |
| InChIK | JFBOMPQDLNRACW-UHFFFAOYSA-N |
| TotalMolweight | 350.613 |
| Molweight | 350.613 |
| MonoisotopicMass | 348.924628 |
| CLogP | 5.7935 |
| CLogS | -5.977 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 235.11 |
| Relative PSA | 0.31368 |
| PolarSurfaceArea | 98.45 |
| Druglikeness | -1.5926 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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