Molecule ID: mol8201
SMILES: Oc1nc2ncncc2nc1S
InChI: InChI=1S/C6H4N4OS/c11-5-6(12)9-3-1-7-2-8-4(3)10-5/h1-2H,(H,9,12)(H,7,8,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.76 | IUPAC digitized pKa | 1 » 0 |
| 0.76 | AttenGpKa training set | 1 » 0 |
| 5.59 | AttenGpKa training set | 0 » -1 |
| 5.64 | IUPAC digitized pKa | 0 » -1 |
| 9.28 | AttenGpKa training set | -1 » -2 |
| 9.42 | IUPAC digitized pKa | -1 » -2 |