2,3-dihydro-1,4-benzodioxin-3-ylmethyl (E)-3-phenylprop-2-enoate
Formula:C18H16O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,3-dihydro-1,4-benzodioxin-3-ylmethyl (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | 2,3-dihydro-1,4-benzodioxin-3-ylmethyl (E)-3-phenylprop-2-enoate |
| MolecularFormula | C18H16O4 |
| Smiles | O=C(/C=C/c1ccccc1)OCC1Oc(cccc2)c2OC1 |
| InChI | InChI=1S/C18H16O4/c19-18(11-10-14-6-2-1-3-7-14)21-13-15-12-20-16-8-4-5-9-17(16)22-15/h1-11,15H,12-13H2/t15-/m1/s1 |
| InChIK | PJEQQKHBRMZJGT-OAHLLOKOSA-N |
| TotalMolweight | 296.321 |
| Molweight | 296.321 |
| MonoisotopicMass | 296.10486 |
| CLogP | 3.294 |
| CLogS | -3.619 |
| H Acceptors | 4 |
| TotalSurfaceArea | 233.79 |
| Relative PSA | 0.1841 |
| PolarSurfaceArea | 44.76 |
| Druglikeness | -2.7842 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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