Molecule ID: mol29672
SMILES: COc1cccc(CNc2ncnc3nc[nH]c23)c1
InChI: InChI=1S/C13H13N5O/c1-19-10-4-2-3-9(5-10)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.40 | AttenGpKa training set | 1 » 0 |
| 9.65 | AttenGpKa training set | 0 » -1 |