(3E)-3-benzylideneoxolane-2,5-dione
Formula:C11H8O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-benzylideneoxolane-2,5-dione is a drug-like molecule.
| MolName | (3E)-3-benzylideneoxolane-2,5-dione |
| MolecularFormula | C11H8O3 |
| Smiles | O=C(C/C1=C\c2ccccc2)OC1=O |
| InChI | InChI=1S/C11H8O3/c12-10-7-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-6H,7H2 |
| InChIK | WHRPHGQMEZWMNF-UHFFFAOYSA-N |
| TotalMolweight | 188.182 |
| Molweight | 188.182 |
| MonoisotopicMass | 188.047345 |
| CLogP | 1.1608 |
| CLogS | -2.349 |
| H Acceptors | 3 |
| TotalSurfaceArea | 143.73 |
| Relative PSA | 0.25103 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | -15.607 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | anhydride |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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