Molecule ID: mol6885
SMILES: Cc1n[nH]c(C)c1[N+](=O)[O-]
InChI: InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.54 | AttenGpKa training set | 1 » 0 |
| -0.22 | Datawarrior | 1 » 0 |
| -0.22 | OCHEM | 1 » 0 |
| 10.27 | Datawarrior | 0 » -1 |
| 10.27 | OCHEM | 0 » -1 |
| 10.27 | QSARToolbox | 0 » -1 |
| 10.46 | AttenGpKa training set | 0 » -1 |