(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one
Formula:C19H16O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one is a drug-like molecule.
| MolName | (6E)-6-(1,3-benzodioxol-5-ylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one |
| MolecularFormula | C19H16O3 |
| Smiles | O=C(c1c(CCC2)cccc1)/C2=C/c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C19H16O3/c20-19-15(6-3-5-14-4-1-2-7-16(14)19)10-13-8-9-17-18(11-13)22-12-21-17/h1-2,4,7-11H,3,5-6,12H2 |
| InChIK | NQLOHQPBDKVRKN-UHFFFAOYSA-N |
| TotalMolweight | 292.333 |
| Molweight | 292.333 |
| MonoisotopicMass | 292.109945 |
| CLogP | 4.4662 |
| CLogS | -5.264 |
| H Acceptors | 3 |
| TotalSurfaceArea | 223.52 |
| Relative PSA | 0.14782 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | -2.1698 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| StereoCon |
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