(E)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate
Formula:C14H7NO2F6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate is a drug-like molecule.
| MolName | (E)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate |
| MolecularFormula | C14H7NO2F6 |
| Smiles | [O-]/C(/C(F)(F)F)=C(\C(C(F)(F)F)=O)/[n+]1cc2ccccc2cc1 |
| InChI | InChI=1S/C14H7F6NO2/c15-13(16,17)11(22)10(12(23)14(18,19)20)21-6-5-8-3-1-2-4-9(8)7-21/h1-7H |
| InChIK | IGQGMNYYJDQEEU-UHFFFAOYSA-N |
| TotalMolweight | 335.203 |
| Molweight | 335.203 |
| MonoisotopicMass | 335.038097 |
| CLogP | -2.3067 |
| CLogS | -4.65 |
| H Acceptors | 3 |
| TotalSurfaceArea | 212.28 |
| Relative PSA | 0.1417 |
| PolarSurfaceArea | 44.01 |
| Druglikeness | -34.132 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43478 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate | 2 - (E)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate
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