Molecule ID: mol9847
SMILES: O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1
InChI: InChI=1S/C6H3F3N4O/c7-6(8,9)4-11-2-1-10-5(14)13-3(2)12-4/h1H,(H2,10,11,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.35 | IUPAC digitized pKa | 0 » -1 |
| 5.35 | AttenGpKa training set | 0 » -1 |
| 10.92 | IUPAC digitized pKa | -1 » -2 |
| 10.92 | AttenGpKa training set | -1 » -2 |