3-[(E)-2-oxo-4-phenylbut-3-enyl]-3H-2-benzofuran-1-one
Formula:C18H14O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-oxo-4-phenylbut-3-enyl]-3H-2-benzofuran-1-one is a drug-like molecule.
| MolName | 3-[(E)-2-oxo-4-phenylbut-3-enyl]-3H-2-benzofuran-1-one |
| MolecularFormula | C18H14O3 |
| Smiles | O=C(CC(c1c2cccc1)OC2=O)/C=C/c1ccccc1 |
| InChI | InChI=1S/C18H14O3/c19-14(11-10-13-6-2-1-3-7-13)12-17-15-8-4-5-9-16(15)18(20)21-17/h1-11,17H,12H2/t17-/m1/s1 |
| InChIK | GCADJBKSCWJYIR-QGZVFWFLSA-N |
| TotalMolweight | 278.306 |
| Molweight | 278.306 |
| MonoisotopicMass | 278.094295 |
| CLogP | 3.1769 |
| CLogS | -3.797 |
| H Acceptors | 3 |
| TotalSurfaceArea | 217.78 |
| Relative PSA | 0.16567 |
| PolarSurfaceArea | 43.37 |
| Druglikeness | 0.65012 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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