2-[[(3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one
Formula:C25H30O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one is not a drug-like molecule.
| MolName | 2-[[(3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one |
| MolecularFormula | C25H30O2 |
| Smiles | O=C(C(CC(CCCC1C2=CCCCC2)C1=O)CC1)/C1=C/c1ccccc1 |
| InChI | InChI=1S/C25H30O2/c26-24-21(16-18-8-3-1-4-9-18)14-15-22(24)17-20-12-7-13-23(25(20)27)19-10-5-2-6-11-19/h1,3-4,8-10,16,20,22-23H,2,5-7,11-15,17H2 |
| InChIK | HWZZEAVSPCVWGA-UHFFFAOYSA-N |
| TotalMolweight | 362.511 |
| Molweight | 362.511 |
| MonoisotopicMass | 362.22458 |
| CLogP | 5.6171 |
| CLogS | -5.556 |
| H Acceptors | 2 |
| TotalSurfaceArea | 292.78 |
| Relative PSA | 0.089077 |
| PolarSurfaceArea | 34.14 |
| Druglikeness | -5.4643 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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1 - 2-[[(3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one | 2 - 2-[[(3E)-3-benzylidene-2-oxocyclopentyl]methyl]-6-(cyclohexen-1-yl)cyclohexan-1-one
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