Molecule ID: mol9379
SMILES: NC(=O)Nc1[nH]cnc1C(=O)O
InChI: InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | Datawarrior | 1 » 0 |
| 2.00 | OCHEM | 1 » 0 |
| 2.00 | AttenGpKa training set | 1 » 0 |
| 4.90 | Datawarrior | 0 » -1 |
| 4.90 | AttenGpKa training set | 0 » -1 |
| 4.90 | OCHEM | 0 » -1 |
| 12.20 | Datawarrior | -1 » -2 |
| 12.20 | AttenGpKa training set | -1 » -2 |