[(E)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 2,3,3-trichloroprop-2-enoate
Formula:C12H7NO2Cl3F3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
[(E)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 2,3,3-trichloroprop-2-enoate is not a drug-like molecule.
| MolName | [(E)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 2,3,3-trichloroprop-2-enoate |
| MolecularFormula | C12H7NO2Cl3F3 |
| Smiles | O=C(C(Cl)=C(Cl)Cl)O/N=C(\Cc1ccccc1)/C(F)(F)F |
| InChI | InChI=1S/C12H7Cl3F3NO2/c13-9(10(14)15)11(20)21-19-8(12(16,17)18)6-7-4-2-1-3-5-7/h1-5H,6H2 |
| InChIK | ULIRDFNSLLXOIL-UHFFFAOYSA-N |
| TotalMolweight | 360.546 |
| Molweight | 360.546 |
| MonoisotopicMass | 358.949444 |
| CLogP | 5.326 |
| CLogS | -5.382 |
| H Acceptors | 3 |
| TotalSurfaceArea | 236.38 |
| Relative PSA | 0.14616 |
| PolarSurfaceArea | 38.66 |
| Druglikeness | -15.101 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | polar activated DB; 1,1-dihalo-alkene; 1,2-dihalo-alkene; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - [(E)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 2,3,3-trichloroprop-2-enoate | 2 - [(E)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 2,3,3-trichloroprop-2-enoate
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