Molecule ID: mol12970
SMILES: Cc1cc(C(F)(F)F)n[nH]1
InChI: InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.50 | Datawarrior | 1 » 0 |
| -0.50 | OCHEM | 1 » 0 |
| -0.50 | AttenGpKa training set | 1 » 0 |
| -0.50 | AttenGpKa training set | 1 » 0 |
| 12.33 | QSARToolbox | 0 » -1 |
| 12.33 | Datawarrior | 0 » -1 |
| 12.33 | OCHEM | 0 » -1 |
| 12.33 | AttenGpKa training set | 0 » -1 |
| 12.33 | AttenGpKa training set | 0 » -1 |