(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
Formula:C21H16O4
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one |
| MolecularFormula | C21H16O4 |
| Smiles | Oc(c1ccccc1cc1)c1C(/C=C/c(cc1)cc2c1OCCO2)=O |
| InChI | InChI=1S/C21H16O4/c22-18(17-8-7-15-3-1-2-4-16(15)21(17)23)9-5-14-6-10-19-20(13-14)25-12-11-24-19/h1-10,13,23H,11-12H2 |
| InChIK | KPLQKFBNNJWNED-UHFFFAOYSA-N |
| TotalMolweight | 332.354 |
| Molweight | 332.354 |
| MonoisotopicMass | 332.10486 |
| CLogP | 4.1313 |
| CLogS | -5.332 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 252.24 |
| Relative PSA | 0.18292 |
| PolarSurfaceArea | 55.76 |
| Druglikeness | -6.9704 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| StereoCon |
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1 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one | 2 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
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