Molecule ID: mol9887
SMILES: Cn1cnc2[nH]c(=O)[nH]c(=S)c21
InChI: InChI=1S/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.30 | Datawarrior | 2 » 1 |
| 0.30 | OCHEM | 2 » 1 |
| 6.80 | Datawarrior | 0 » -1 |
| 6.80 | OCHEM | 0 » -1 |
| 12.10 | Datawarrior | -1 » -2 |