(1E)-N-(3,4-dichloroanilino)-2-oxo-2-[4-(trifluoromethoxy)phenyl]ethanimidoyl cyanide
Formula:C16H8N3O2Cl2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(1E)-N-(3,4-dichloroanilino)-2-oxo-2-[4-(trifluoromethoxy)phenyl]ethanimidoyl cyanide is not a drug-like molecule.
| MolName | (1E)-N-(3,4-dichloroanilino)-2-oxo-2-[4-(trifluoromethoxy)phenyl]ethanimidoyl cyanide |
| MolecularFormula | C16H8N3O2Cl2F3 |
| Smiles | N#C/C(/C(c(cc1)ccc1OC(F)(F)F)=O)=N\Nc(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C16H8Cl2F3N3O2/c17-12-6-3-10(7-13(12)18)23-24-14(8-22)15(25)9-1-4-11(5-2-9)26-16(19,20)21/h1-7,23H |
| InChIK | YZKLUWQJSHXSBF-UHFFFAOYSA-N |
| TotalMolweight | 402.159 |
| Molweight | 402.159 |
| MonoisotopicMass | 400.994565 |
| CLogP | 5.7368 |
| CLogS | -6.074 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 277.21 |
| Relative PSA | 0.21489 |
| PolarSurfaceArea | 74.48 |
| Druglikeness | -10.002 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - (1E)-N-(3,4-dichloroanilino)-2-oxo-2-[4-(trifluoromethoxy)phenyl]ethanimidoyl cyanide | 2 - (1E)-N-(3,4-dichloroanilino)-2-oxo-2-[4-(trifluoromethoxy)phenyl]ethanimidoyl cyanide
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