Molecule ID: mol7087
SMILES: CNc1nc(S)nc(C)c1N
InChI: InChI=1S/C6H10N4S/c1-3-4(7)5(8-2)10-6(11)9-3/h7H2,1-2H3,(H2,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.99 | IUPAC digitized pKa | 1 » 0 |
| 3.04 | AttenGpKa training set | 1 » 0 |
| 11.50 | AttenGpKa training set | 0 » -1 |
| 11.55 | IUPAC digitized pKa | 0 » -1 |