Molecule ID: mol7969
SMILES: Nc1nccn2c(S)ncc12
InChI: InChI=1S/C6H6N4S/c7-5-4-3-9-6(11)10(4)2-1-8-5/h1-3H,(H2,7,8)(H,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.66 | IUPAC digitized pKa | 1 » 0 |
| 5.66 | AttenGpKa training set | 1 » 0 |
| 8.74 | IUPAC digitized pKa | 0 » -1 |
| 8.74 | AttenGpKa training set | 0 » -1 |