[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate
Formula:C22H20O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate is not a drug-like molecule.
| MolName | [4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate |
| MolecularFormula | C22H20O3Cl2 |
| Smiles | O=C(C1CCCCC1)Oc(cc1)ccc1C(/C=C/c(c(Cl)ccc1)c1Cl)=O |
| InChI | InChI=1S/C22H20Cl2O3/c23-19-7-4-8-20(24)18(19)13-14-21(25)15-9-11-17(12-10-15)27-22(26)16-5-2-1-3-6-16/h4,7-14,16H,1-3,5-6H2 |
| InChIK | FPPGLWGXSIZEBR-UHFFFAOYSA-N |
| TotalMolweight | 403.304 |
| Molweight | 403.304 |
| MonoisotopicMass | 402.078949 |
| CLogP | 5.8466 |
| CLogS | -6.938 |
| H Acceptors | 3 |
| TotalSurfaceArea | 303.66 |
| Relative PSA | 0.11882 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | -3.7489 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| StereoCon |
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