(3E)-3-benzylidene-2-oxocyclohexane-1-carbaldehyde
Formula:C14H14O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-benzylidene-2-oxocyclohexane-1-carbaldehyde is a drug-like molecule.
| MolName | (3E)-3-benzylidene-2-oxocyclohexane-1-carbaldehyde |
| MolecularFormula | C14H14O2 |
| Smiles | O=CC(CCC/C1=C\c2ccccc2)C1=O |
| InChI | InChI=1S/C14H14O2/c15-10-13-8-4-7-12(14(13)16)9-11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2/t13-/m0/s1 |
| InChIK | DIQQESKBTLPISF-ZDUSSCGKSA-N |
| TotalMolweight | 214.263 |
| Molweight | 214.263 |
| MonoisotopicMass | 214.09938 |
| CLogP | 2.2211 |
| CLogS | -3.064 |
| H Acceptors | 2 |
| TotalSurfaceArea | 175.54 |
| Relative PSA | 0.14857 |
| PolarSurfaceArea | 34.14 |
| Druglikeness | -5.4756 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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