Molecule ID: mol8162
SMILES: Sc1nc2cncnc2nc1S
InChI: InChI=1S/C6H4N4S2/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 |
|---|---|---|
| 0.74 | IUPAC digitized pKa | 2 » 1 |
| 0.74 | AttenGpKa training set | 2 » 1 |
| 5.16 | AttenGpKa training set | -1 » -2 |
| 5.21 | IUPAC digitized pKa | -1 » -2 |
| 8.01 | AttenGpKa training set | 0 » -1 |
| 8.14 | IUPAC digitized pKa | 0 » -1 |