Molecule ID: mol15699
SMILES: O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
InChI: InChI=1S/C9H10N4O2/c14-7(15)5-6(8-10-1-2-11-8)9-12-3-4-13-9/h1-4,6H,5H2,(H,10,11)(H,12,13)(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.90 | AttenGpKa training set | 2 » 1 |
| 2.79 | Datawarrior | 2 » 1 |
| 2.79 | OCHEM | 2 » 1 |
| 4.41 | AttenGpKa training set | 2 » 1 |
| 4.62 | QSARToolbox | 2 » 1 |
| 4.62 | Datawarrior | 2 » 1 |
| 6.90 | Datawarrior | 1 » 0 |
| 6.90 | OCHEM | 1 » 0 |
| 7.11 | AttenGpKa training set | 1 » 0 |