2-thiophen-2-yl-3-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]quinoxalin-3-ium
Formula:C20H12N4F3S
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
2-thiophen-2-yl-3-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]quinoxalin-3-ium is a drug-like molecule.
| MolName | 2-thiophen-2-yl-3-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]quinoxalin-3-ium |
| MolecularFormula | C20H12N4F3S |
| Smiles | FC(c1cccc(-[n+]2c(-c3cccs3)[nH]c3nc4ccccc4nc23)c1)(F)F |
| InChI | InChI=1S/C20H11F3N4S/c21-20(22,23)12-5-3-6-13(11-12)27-18(16-9-4-10-28-16)26-17-19(27)25-15-8-2-1-7-14(15)24-17/h1-11H/p+1 |
| InChIK | RPZYWNNSJUBPBO-UHFFFAOYSA-O |
| TotalMolweight | 397.403 |
| Molweight | 397.403 |
| MonoisotopicMass | 397.073475 |
| CLogP | 4.4387 |
| CLogS | -9.456 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 271.77 |
| Relative PSA | 0.21728 |
| PolarSurfaceArea | 73.69 |
| Druglikeness | -5.3319 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 2-thiophen-2-yl-3-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]quinoxalin-3-ium | 2 - 2-thiophen-2-yl-3-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]quinoxalin-3-ium
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