Molecule ID: mol13322
SMILES: CC(=O)NC(Cc1c[nH]cn1)C(=O)O
InChI: InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.94 | Datawarrior | 2 » 1 |
| 2.94 | QSARToolbox | 2 » 1 |
| 2.94 | OCHEM | 2 » 1 |
| 7.11 | Datawarrior | 0 » -1 |
| 7.11 | OCHEM | 0 » -1 |