(3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one
Formula:C12H10O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one is a drug-like molecule.
| MolName | (3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one |
| MolecularFormula | C12H10O4 |
| Smiles | O=C1OCC/C1=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C12H10O4/c13-12-9(3-4-14-12)5-8-1-2-10-11(6-8)16-7-15-10/h1-2,5-6H,3-4,7H2 |
| InChIK | UZLHPXPKYRQXJV-UHFFFAOYSA-N |
| TotalMolweight | 218.207 |
| Molweight | 218.207 |
| MonoisotopicMass | 218.05791 |
| CLogP | 1.8384 |
| CLogS | -3.078 |
| H Acceptors | 4 |
| TotalSurfaceArea | 160 |
| Relative PSA | 0.269 |
| PolarSurfaceArea | 44.76 |
| Druglikeness | 0.32475 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| StereoCon |
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