Molecule ID: mol3971
SMILES: CC(=O)c1nccnc1N=CN
InChI: InChI=1S/C7H8N4O/c1-5(12)6-7(11-4-8)10-3-2-9-6/h2-4H,1H3,(H2,8,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.49 | QSARToolbox | 1 » 0 |
| 5.49 | IUPAC digitized pKa | 1 » 0 |
| 5.51 | AttenGpKa training set | 1 » 0 |