Molecule ID: mol3972
SMILES: CNc1nc(C)c(C)nc1C(=N)N
InChI: InChI=1S/C8H13N5/c1-4-5(2)13-8(11-3)6(12-4)7(9)10/h1-3H3,(H3,9,10)(H,11,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.43 | IUPAC digitized pKa | 1 » 0 |
| 9.43 | QSARToolbox | 1 » 0 |
| 9.45 | AttenGpKa training set | 1 » 0 |