(2-oxocyclohexyl) (E)-3-(4-chlorophenyl)prop-2-enoate
Formula:C15H15O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2-oxocyclohexyl) (E)-3-(4-chlorophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (2-oxocyclohexyl) (E)-3-(4-chlorophenyl)prop-2-enoate |
| MolecularFormula | C15H15O3Cl |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)OC(CCCC1)C1=O |
| InChI | InChI=1S/C15H15ClO3/c16-12-8-5-11(6-9-12)7-10-15(18)19-14-4-2-1-3-13(14)17/h5-10,14H,1-4H2/t14-/m0/s1 |
| InChIK | YYPLMUORIVPTHH-AWEZNQCLSA-N |
| TotalMolweight | 278.734 |
| Molweight | 278.734 |
| MonoisotopicMass | 278.070972 |
| CLogP | 3.3551 |
| CLogS | -4.089 |
| H Acceptors | 3 |
| TotalSurfaceArea | 214.72 |
| Relative PSA | 0.16803 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | -9.5899 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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1 - (2-oxocyclohexyl) (E)-3-(4-chlorophenyl)prop-2-enoate | 2 - (2-oxocyclohexyl) (E)-3-(4-chlorophenyl)prop-2-enoate
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