(2E,7E)-2,7-bis(1,3-benzodioxol-4-ylmethylidene)cycloheptan-1-one
Formula:C23H20O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E,7E)-2,7-bis(1,3-benzodioxol-4-ylmethylidene)cycloheptan-1-one is not a drug-like molecule.
| MolName | (2E,7E)-2,7-bis(1,3-benzodioxol-4-ylmethylidene)cycloheptan-1-one |
| MolecularFormula | C23H20O5 |
| Smiles | O=C(/C(/CCCC1)=C/c2c3OCOc3ccc2)/C1=C/c1c2OCOc2ccc1 |
| InChI | InChI=1S/C23H20O5/c24-21-15(11-17-7-3-9-19-22(17)27-13-25-19)5-1-2-6-16(21)12-18-8-4-10-20-23(18)28-14-26-20/h3-4,7-12H,1-2,5-6,13-14H2 |
| InChIK | JTZYUHBCIWKLAT-UHFFFAOYSA-N |
| TotalMolweight | 376.407 |
| Molweight | 376.407 |
| MonoisotopicMass | 376.131075 |
| CLogP | 5.4028 |
| CLogS | -6.282 |
| H Acceptors | 5 |
| TotalSurfaceArea | 282.25 |
| Relative PSA | 0.18792 |
| PolarSurfaceArea | 53.99 |
| Druglikeness | -4.4998 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 13 |
| StereoCon |
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