[(E)-[(2E)-2-[(4-fluorophenyl)methylidene]cyclohexylidene]amino] 4-chlorobenzoate
Formula:C20H17NO2ClF
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[(2E)-2-[(4-fluorophenyl)methylidene]cyclohexylidene]amino] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [(E)-[(2E)-2-[(4-fluorophenyl)methylidene]cyclohexylidene]amino] 4-chlorobenzoate |
| MolecularFormula | C20H17NO2ClF |
| Smiles | O=C(c(cc1)ccc1Cl)O/N=C(\CCCC1)/C1=C/c(cc1)ccc1F |
| InChI | InChI=1S/C20H17ClFNO2/c21-17-9-7-15(8-10-17)20(24)25-23-19-4-2-1-3-16(19)13-14-5-11-18(22)12-6-14/h5-13H,1-4H2 |
| InChIK | PWBIDJJAXCUJTG-UHFFFAOYSA-N |
| TotalMolweight | 357.811 |
| Molweight | 357.811 |
| MonoisotopicMass | 357.093184 |
| CLogP | 6.1228 |
| CLogS | -6.077 |
| H Acceptors | 3 |
| TotalSurfaceArea | 271.76 |
| Relative PSA | 0.12713 |
| PolarSurfaceArea | 38.66 |
| Druglikeness | -8.1057 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [(E)-[(2E)-2-[(4-fluorophenyl)methylidene]cyclohexylidene]amino] 4-chlorobenzoate | 2 - [(E)-[(2E)-2-[(4-fluorophenyl)methylidene]cyclohexylidene]amino] 4-chlorobenzoate
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