Molecule ID: mol8200
SMILES: Oc1nc2cncnc2nc1S
InChI: InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.98 | IUPAC digitized pKa | 1 » 0 |
| 0.98 | AttenGpKa training set | 1 » 0 |
| 5.95 | AttenGpKa training set | 0 » -1 |
| 6.00 | IUPAC digitized pKa | 0 » -1 |
| 9.62 | AttenGpKa training set | -1 » -2 |
| 9.75 | IUPAC digitized pKa | -1 » -2 |