Molecule ID: mol9485
SMILES: O=c1[nH]c(=S)c2[nH]cnc2[nH]1
InChI: InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.90 | OCHEM | 2 » 1 |
| 0.90 | Datawarrior | 2 » 1 |
| 6.20 | OCHEM | 0 » -1 |
| 6.20 | Datawarrior | 0 » -1 |
| 6.50 | AttenGpKa training set | 0 » -1 |
| 11.40 | Datawarrior | -1 » -2 |