Molecule ID: mol8267
SMILES: Nc1ncc2[nH]c(C(F)(F)F)nc2n1
InChI: InChI=1S/C6H4F3N5/c7-6(8,9)4-12-2-1-11-5(10)14-3(2)13-4/h1H,(H3,10,11,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.54 | IUPAC digitized pKa | 1 » 0 |
| 2.59 | AttenGpKa training set | 1 » 0 |
| 6.14 | AttenGpKa training set | 0 » -1 |
| 6.19 | IUPAC digitized pKa | 0 » -1 |