4-[(E)-(2-oxooxolan-3-ylidene)methyl]benzoic acid
Formula:C12H10O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-(2-oxooxolan-3-ylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-(2-oxooxolan-3-ylidene)methyl]benzoic acid |
| MolecularFormula | C12H10O4 |
| Smiles | OC(c1ccc(/C=C(\CCO2)/C2=O)cc1)=O |
| InChI | InChI=1S/C12H10O4/c13-11(14)9-3-1-8(2-4-9)7-10-5-6-16-12(10)15/h1-4,7H,5-6H2,(H,13,14) |
| InChIK | UVOGCZRIZDRVLQ-UHFFFAOYSA-N |
| TotalMolweight | 218.207 |
| Molweight | 218.207 |
| MonoisotopicMass | 218.05791 |
| CLogP | 1.2121 |
| CLogS | -2.38 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 163.84 |
| Relative PSA | 0.30017 |
| PolarSurfaceArea | 63.6 |
| Druglikeness | 0.4259 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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