2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
Formula:C17H9NO3ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile is a drug-like molecule.
| MolName | 2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile |
| MolecularFormula | C17H9NO3ClF |
| Smiles | N#CCOc(cc1)cc(O/C2=C\c(c(F)ccc3)c3Cl)c1C2=O |
| InChI | InChI=1S/C17H9ClFNO3/c18-13-2-1-3-14(19)12(13)9-16-17(21)11-5-4-10(22-7-6-20)8-15(11)23-16/h1-5,8-9H,7H2 |
| InChIK | JTQRHZYXZCEZMI-UHFFFAOYSA-N |
| TotalMolweight | 329.713 |
| Molweight | 329.713 |
| MonoisotopicMass | 329.025499 |
| CLogP | 3.6073 |
| CLogS | -5.658 |
| H Acceptors | 4 |
| TotalSurfaceArea | 239.22 |
| Relative PSA | 0.1948 |
| PolarSurfaceArea | 59.32 |
| Druglikeness | -5.485 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| StereoCon |
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1 - 2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile | 2 - 2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
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