(3R)-3-[(Z)-2-(4-fluoroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
Formula:C16H11N2O4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-3-[(Z)-2-(4-fluoroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one is a drug-like molecule.
| MolName | (3R)-3-[(Z)-2-(4-fluoroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one |
| MolecularFormula | C16H11N2O4F |
| Smiles | [O-][N+](/C(/[C@@H](c1c2cccc1)OC2=O)=C\Nc(cc1)ccc1F)=O |
| InChI | InChI=1S/C16H11FN2O4/c17-10-5-7-11(8-6-10)18-9-14(19(21)22)15-12-3-1-2-4-13(12)16(20)23-15/h1-9,15,18H/t15-/m1/s1 |
| InChIK | YERPVUPTRGZFEY-OAHLLOKOSA-N |
| TotalMolweight | 314.271 |
| Molweight | 314.271 |
| MonoisotopicMass | 314.070286 |
| CLogP | 1.8208 |
| CLogS | -4.223 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 225.96 |
| Relative PSA | 0.28731 |
| PolarSurfaceArea | 84.15 |
| Druglikeness | -6.4663 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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