(3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxolane-2,4-dione
Formula:C12H8O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxolane-2,4-dione is a drug-like molecule.
| MolName | (3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxolane-2,4-dione |
| MolecularFormula | C12H8O5 |
| Smiles | O=C(COC1=O)/C1=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C12H8O5/c13-9-5-15-12(14)8(9)3-7-1-2-10-11(4-7)17-6-16-10/h1-4H,5-6H2 |
| InChIK | WMDLMQGCPDNRAX-UHFFFAOYSA-N |
| TotalMolweight | 232.191 |
| Molweight | 232.191 |
| MonoisotopicMass | 232.037175 |
| CLogP | 1.13 |
| CLogS | -2.73 |
| H Acceptors | 5 |
| TotalSurfaceArea | 163.99 |
| Relative PSA | 0.34197 |
| PolarSurfaceArea | 61.83 |
| Druglikeness | -0.04491 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| StereoCon |
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