(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-naphthalen-1-ylprop-2-en-1-one
Formula:C21H16O3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-naphthalen-1-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-naphthalen-1-ylprop-2-en-1-one |
| MolecularFormula | C21H16O3 |
| Smiles | O=C(/C=C/c1cccc2ccccc12)c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C21H16O3/c22-19(17-9-11-20-21(14-17)24-13-12-23-20)10-8-16-6-3-5-15-4-1-2-7-18(15)16/h1-11,14H,12-13H2 |
| InChIK | CNXPNAIWIWXCFI-UHFFFAOYSA-N |
| TotalMolweight | 316.355 |
| Molweight | 316.355 |
| MonoisotopicMass | 316.109945 |
| CLogP | 4.477 |
| CLogS | -5.628 |
| H Acceptors | 3 |
| TotalSurfaceArea | 245.89 |
| Relative PSA | 0.13437 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | -7.0175 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| StereoCon |
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