(2E,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)cyclohexan-1-one
Formula:C22H18O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)cyclohexan-1-one is not a drug-like molecule.
| MolName | (2E,6E)-2,6-bis(1,3-benzodioxol-4-ylmethylidene)cyclohexan-1-one |
| MolecularFormula | C22H18O5 |
| Smiles | O=C(/C(/CCC1)=C/c2c3OCOc3ccc2)/C1=C/c1c2OCOc2ccc1 |
| InChI | InChI=1S/C22H18O5/c23-20-14(10-16-6-2-8-18-21(16)26-12-24-18)4-1-5-15(20)11-17-7-3-9-19-22(17)27-13-25-19/h2-3,6-11H,1,4-5,12-13H2 |
| InChIK | PREXVGGMENLKNY-UHFFFAOYSA-N |
| TotalMolweight | 362.38 |
| Molweight | 362.38 |
| MonoisotopicMass | 362.115425 |
| CLogP | 5.0608 |
| CLogS | -6.012 |
| H Acceptors | 5 |
| TotalSurfaceArea | 268.49 |
| Relative PSA | 0.19755 |
| PolarSurfaceArea | 53.99 |
| Druglikeness | -2.1698 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 12 |
| StereoCon |
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