Molecule ID: mol12583
SMILES: Cn1cnc(C(=O)O)c1C(=O)O
InChI: InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.88 | Datawarrior | 1 » 0 |
| -0.88 | OCHEM | 1 » 0 |
| -0.56 | Datawarrior | 1 » 0 |
| 3.90 | Datawarrior | 0 » -1 |
| 8.00 | Datawarrior | -1 » -2 |
| 8.00 | OCHEM | -1 » -2 |