Molecule ID: mol4501
SMILES: Cc1nc2cc(N)c(N)cc2[nH]1
InChI: InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.10 | IUPAC digitized pKa | 3 » 2 |
| 3.30 | IUPAC digitized pKa | 2 » 1 |
| 7.50 | IUPAC digitized pKa | 1 » 0 |
| 7.50 | AttenGpKa training set | 1 » 0 |
| 10.90 | IUPAC digitized pKa | 0 » -1 |