Molecule ID: mol7088
SMILES: CNc1nc(C)nc(S)c1N
InChI: InChI=1S/C6H10N4S/c1-3-9-5(8-2)4(7)6(11)10-3/h7H2,1-2H3,(H2,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.77 | IUPAC digitized pKa | 1 » 0 |
| 2.82 | AttenGpKa training set | 1 » 0 |
| 10.44 | AttenGpKa training set | 0 » -1 |
| 10.49 | IUPAC digitized pKa | 0 » -1 |