Molecule ID: mol8312
SMILES: CSc1nc2nc(O)ncc2[nH]1
InChI: InChI=1S/C6H6N4OS/c1-12-6-8-3-2-7-5(11)9-4(3)10-6/h2H,1H3,(H2,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.25 | IUPAC digitized pKa | 1 » 0 |
| 2.30 | AttenGpKa training set | 1 » 0 |
| 7.20 | AttenGpKa training set | 0 » -1 |
| 7.25 | IUPAC digitized pKa | 0 » -1 |
| 12.38 | IUPAC digitized pKa | -1 » -2 |
| 12.38 | AttenGpKa training set | -1 » -2 |