3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one
Formula:C14H14O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one is a drug-like molecule.
| MolName | 3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one |
| MolecularFormula | C14H14O |
| Smiles | O=C(CCC1)C=C1/C=C/c1ccccc1 |
| InChI | InChI=1S/C14H14O/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2 |
| InChIK | HCPSHMLJVPPQDB-UHFFFAOYSA-N |
| TotalMolweight | 198.264 |
| Molweight | 198.264 |
| MonoisotopicMass | 198.104465 |
| CLogP | 3.2814 |
| CLogS | -3.238 |
| H Acceptors | 1 |
| TotalSurfaceArea | 170 |
| Relative PSA | 0.076706 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -3.8693 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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