[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 2-fluorobenzoate
Formula:C21H12NO4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 2-fluorobenzoate is a drug-like molecule.
| MolName | [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 2-fluorobenzoate |
| MolecularFormula | C21H12NO4F |
| Smiles | O=C(c(cccc1)c1F)Oc(cc1)cc(O/C2=C\c3ccncc3)c1C2=O |
| InChI | InChI=1S/C21H12FNO4/c22-17-4-2-1-3-15(17)21(25)26-14-5-6-16-18(12-14)27-19(20(16)24)11-13-7-9-23-10-8-13/h1-12H |
| InChIK | VYTPZMXASJHPNS-UHFFFAOYSA-N |
| TotalMolweight | 361.327 |
| Molweight | 361.327 |
| MonoisotopicMass | 361.075037 |
| CLogP | 3.849 |
| CLogS | -5.131 |
| H Acceptors | 5 |
| TotalSurfaceArea | 264.6 |
| Relative PSA | 0.21561 |
| PolarSurfaceArea | 65.49 |
| Druglikeness | -1.2682 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 2-fluorobenzoate | 2 - [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 2-fluorobenzoate
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