(6E)-6-benzylidenecyclohex-2-en-1-one
Formula:C13H12O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6E)-6-benzylidenecyclohex-2-en-1-one is a drug-like molecule.
| MolName | (6E)-6-benzylidenecyclohex-2-en-1-one |
| MolecularFormula | C13H12O |
| Smiles | O=C(C=CCC1)/C1=C/c1ccccc1 |
| InChI | InChI=1S/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,5-7,9-10H,4,8H2 |
| InChIK | CZJKWOZAWZLOBF-UHFFFAOYSA-N |
| TotalMolweight | 184.237 |
| Molweight | 184.237 |
| MonoisotopicMass | 184.088815 |
| CLogP | 2.8154 |
| CLogS | -2.968 |
| H Acceptors | 1 |
| TotalSurfaceArea | 156.24 |
| Relative PSA | 0.083461 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -3.7202 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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