(2E,6E)-2,6-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)cyclohexan-1-one
Formula:C24H22O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2E,6E)-2,6-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)cyclohexan-1-one is a drug-like molecule.
| MolName | (2E,6E)-2,6-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)cyclohexan-1-one |
| MolecularFormula | C24H22O5 |
| Smiles | O=C(/C(/CCC1)=C/c(cc2)cc3c2OCCO3)/C1=C/c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C24H22O5/c25-24-18(12-16-4-6-20-22(14-16)28-10-8-26-20)2-1-3-19(24)13-17-5-7-21-23(15-17)29-11-9-27-21/h4-7,12-15H,1-3,8-11H2 |
| InChIK | ULFBIHLWIVBRDI-UHFFFAOYSA-N |
| TotalMolweight | 390.434 |
| Molweight | 390.434 |
| MonoisotopicMass | 390.146725 |
| CLogP | 4.7956 |
| CLogS | -4.954 |
| H Acceptors | 5 |
| TotalSurfaceArea | 296.01 |
| Relative PSA | 0.17918 |
| PolarSurfaceArea | 53.99 |
| Druglikeness | -9.2256 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 13 |
| StereoCon |
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