Molecule ID: mol14300
SMILES: NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
InChI: InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.40 | Datawarrior | 2 » 1 |
| 2.40 | QSARToolbox | 2 » 1 |
| 2.40 | OCHEM | 2 » 1 |
| 5.80 | Datawarrior | 1 » 0 |
| 6.23 | QSARToolbox | 1 » 0 |
| 6.67 | Datawarrior | 0 » -1 |
| 7.82 | Datawarrior | 0 » -1 |
| 7.82 | OCHEM | 0 » -1 |