2-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]quinoxalin-3-ium
Formula:C22H13N4F4
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
2-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]quinoxalin-3-ium is a drug-like molecule.
| MolName | 2-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]quinoxalin-3-ium |
| MolecularFormula | C22H13N4F4 |
| Smiles | FC(c1cccc(-[n+]2c(-c(cc3)ccc3F)[nH]c3nc4ccccc4nc23)c1)(F)F |
| InChI | InChI=1S/C22H12F4N4/c23-15-10-8-13(9-11-15)20-29-19-21(28-18-7-2-1-6-17(18)27-19)30(20)16-5-3-4-14(12-16)22(24,25)26/h1-12H/p+1 |
| InChIK | AHDVWXMYGIGGEI-UHFFFAOYSA-O |
| TotalMolweight | 409.365 |
| Molweight | 409.365 |
| MonoisotopicMass | 409.107633 |
| CLogP | 4.516 |
| CLogS | -9.849 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 282.18 |
| Relative PSA | 0.13711 |
| PolarSurfaceArea | 45.45 |
| Druglikeness | -8.1435 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 2-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]quinoxalin-3-ium | 2 - 2-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]quinoxalin-3-ium
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