(E)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
Formula:C10H10O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-ol is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-ol |
| MolecularFormula | C10H10O3 |
| Smiles | OC/C=C/c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-4,6,11H,5,7H2 |
| InChIK | JQZASRHQYJJUCE-UHFFFAOYSA-N |
| TotalMolweight | 178.186 |
| Molweight | 178.186 |
| MonoisotopicMass | 178.062995 |
| CLogP | 1.9349 |
| CLogS | -2.728 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 140.13 |
| Relative PSA | 0.23621 |
| PolarSurfaceArea | 38.69 |
| Druglikeness | -1.6979 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| StereoCon |
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