Molecule ID: mol14299
SMILES: NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
InChI: InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.61 | QSARToolbox | 2 » 1 |
| 2.61 | OCHEM | 2 » 1 |
| 2.61 | Datawarrior | 2 » 1 |
| 6.77 | Datawarrior | 1 » 0 |
| 7.45 | OCHEM | 0 » -1 |
| 8.14 | Datawarrior | 0 » -1 |