(3E)-3-[chloro-(3,4-dichlorophenyl)methylidene]-2-benzofuran-1-one
Formula:C15H7O2Cl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(3E)-3-[chloro-(3,4-dichlorophenyl)methylidene]-2-benzofuran-1-one is a drug-like molecule.
| MolName | (3E)-3-[chloro-(3,4-dichlorophenyl)methylidene]-2-benzofuran-1-one |
| MolecularFormula | C15H7O2Cl3 |
| Smiles | O=C(c1c2cccc1)O/C2=C(\c(cc1)cc(Cl)c1Cl)/Cl |
| InChI | InChI=1S/C15H7Cl3O2/c16-11-6-5-8(7-12(11)17)13(18)14-9-3-1-2-4-10(9)15(19)20-14/h1-7H |
| InChIK | XSXQUZMUTGVPGV-UHFFFAOYSA-N |
| TotalMolweight | 325.578 |
| Molweight | 325.578 |
| MonoisotopicMass | 323.951161 |
| CLogP | 4.8012 |
| CLogS | -4.4 |
| H Acceptors | 2 |
| TotalSurfaceArea | 216.45 |
| Relative PSA | 0.10644 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -1.106 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| StereoCon |
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