2-[(E)-2-phenylethenyl]cycloheptan-1-one
Formula:C15H18O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-phenylethenyl]cycloheptan-1-one is a drug-like molecule.
| MolName | 2-[(E)-2-phenylethenyl]cycloheptan-1-one |
| MolecularFormula | C15H18O |
| Smiles | O=C(CCCCC1)C1/C=C/c1ccccc1 |
| InChI | InChI=1S/C15H18O/c16-15-10-6-2-5-9-14(15)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+/t14-/m0/s1 |
| InChIK | CIAAWNFOPZBLNZ-GETOMWPZSA-N |
| TotalMolweight | 214.307 |
| Molweight | 214.307 |
| MonoisotopicMass | 214.135765 |
| CLogP | 3.7279 |
| CLogS | -3.772 |
| H Acceptors | 1 |
| TotalSurfaceArea | 185.31 |
| Relative PSA | 0.070369 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -8.0839 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 1 |
| Electronegative Atoms | 1 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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