5-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline
Formula:C17H7N2O2F5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline is a drug-like molecule.
| MolName | 5-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline |
| MolecularFormula | C17H7N2O2F5 |
| Smiles | [O-][N+](c1c(ccc(/C=C/c(c(F)c(c(F)c2F)F)c2F)n2)c2ccc1)=O |
| InChI | InChI=1S/C17H7F5N2O2/c18-13-10(14(19)16(21)17(22)15(13)20)7-5-8-4-6-9-11(23-8)2-1-3-12(9)24(25)26/h1-7H |
| InChIK | FXRBLNNXMQZZQH-UHFFFAOYSA-N |
| TotalMolweight | 366.245 |
| Molweight | 366.245 |
| MonoisotopicMass | 366.042768 |
| CLogP | 3.819 |
| CLogS | -6.512 |
| H Acceptors | 4 |
| TotalSurfaceArea | 248.3 |
| Relative PSA | 0.16669 |
| PolarSurfaceArea | 58.71 |
| Druglikeness | -8.0008 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; polyhalo aromatic ring |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline | 2 - 5-nitro-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline
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