(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
Formula:C10H7O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate |
| MolecularFormula | C10H7O4 |
| Smiles | [O-]C(/C=C/c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/p-1 |
| InChIK | QFQYZMGOKIROEC-UHFFFAOYSA-M |
| TotalMolweight | 191.162 |
| Molweight | 191.162 |
| MonoisotopicMass | 191.034435 |
| CLogP | -0.4907 |
| CLogS | -2.71 |
| H Acceptors | 4 |
| TotalSurfaceArea | 145.3 |
| Relative PSA | 0.32567 |
| PolarSurfaceArea | 58.59 |
| Druglikeness | -0.63 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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