Molecule ID: mol7243
SMILES: CNc1ncnc(O)c1NCC#N
InChI: InChI=1S/C7H9N5O/c1-9-6-5(10-3-2-8)7(13)12-4-11-6/h4,10H,3H2,1H3,(H2,9,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.66 | AttenGpKa training set | 2 » 1 |
| 9.90 | AttenGpKa training set | 0 » -1 |
| 9.92 | IUPAC digitized pKa | 0 » -1 |