Molecule ID: mol4838
SMILES: Oc1ncc2c(n1)NCCN2
InChI: InChI=1S/C6H8N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.31 | IUPAC digitized pKa | 1 » 0 |
| 4.35 | AttenGpKa training set | 1 » 0 |
| 12.50 | IUPAC digitized pKa | 0 » -1 |
| 12.50 | AttenGpKa training set | 0 » -1 |