[(E)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate
Formula:C16H11NO2ClF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [(E)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate |
| MolecularFormula | C16H11NO2ClF3 |
| Smiles | O=C(c(cc1)ccc1Cl)O/N=C(\Cc1ccccc1)/C(F)(F)F |
| InChI | InChI=1S/C16H11ClF3NO2/c17-13-8-6-12(7-9-13)15(22)23-21-14(16(18,19)20)10-11-4-2-1-3-5-11/h1-9H,10H2 |
| InChIK | ADQMZRVHYCRKKX-UHFFFAOYSA-N |
| TotalMolweight | 341.715 |
| Molweight | 341.715 |
| MonoisotopicMass | 341.04304 |
| CLogP | 5.236 |
| CLogS | -5.348 |
| H Acceptors | 3 |
| TotalSurfaceArea | 242.38 |
| Relative PSA | 0.14254 |
| PolarSurfaceArea | 38.66 |
| Druglikeness | -11.966 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - [(E)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate | 2 - [(E)-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 4-chlorobenzoate
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