3-[(Z)-2-(2,4-difluoroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
Formula:C16H10N2O4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-2-(2,4-difluoroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one is a drug-like molecule.
| MolName | 3-[(Z)-2-(2,4-difluoroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one |
| MolecularFormula | C16H10N2O4F2 |
| Smiles | [O-][N+](/C(/C(c1c2cccc1)OC2=O)=C\Nc(ccc(F)c1)c1F)=O |
| InChI | InChI=1S/C16H10F2N2O4/c17-9-5-6-13(12(18)7-9)19-8-14(20(22)23)15-10-3-1-2-4-11(10)16(21)24-15/h1-8,15,19H/t15-/m1/s1 |
| InChIK | PFXUTLXEJBWWDG-OAHLLOKOSA-N |
| TotalMolweight | 332.261 |
| Molweight | 332.261 |
| MonoisotopicMass | 332.060864 |
| CLogP | 1.9216 |
| CLogS | -4.537 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 232.31 |
| Relative PSA | 0.27945 |
| PolarSurfaceArea | 84.15 |
| Druglikeness | -6.4663 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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