(3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxan-2-one
Formula:C13H12O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxan-2-one is a drug-like molecule.
| MolName | (3E)-3-(1,3-benzodioxol-5-ylmethylidene)oxan-2-one |
| MolecularFormula | C13H12O4 |
| Smiles | O=C1OCCC/C1=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C13H12O4/c14-13-10(2-1-5-15-13)6-9-3-4-11-12(7-9)17-8-16-11/h3-4,6-7H,1-2,5,8H2 |
| InChIK | HEQIRHGTZBKRNY-UHFFFAOYSA-N |
| TotalMolweight | 232.234 |
| Molweight | 232.234 |
| MonoisotopicMass | 232.07356 |
| CLogP | 2.1804 |
| CLogS | -3.348 |
| H Acceptors | 4 |
| TotalSurfaceArea | 173.76 |
| Relative PSA | 0.2477 |
| PolarSurfaceArea | 44.76 |
| Druglikeness | -4.3652 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| StereoCon |
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