Molecule ID: mol7639
SMILES: Cn1nnc(N)c1CN
InChI: InChI=1S/C4H9N5/c1-9-3(2-5)4(6)7-8-9/h2,5-6H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.70 | AttenGpKa training set | 2 » 1 |
| 0.99 | AttenGpKa training set | 2 » 1 |
| 7.54 | AttenGpKa training set | 1 » 0 |
| 7.65 | IUPAC digitized pKa | 1 » 0 |