Molecule ID: mol13832
SMILES: O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
InChI: InChI=1S/C8H7N3O2/c12-7-9-8(13)11(10-7)6-4-2-1-3-5-6/h1-5H,(H2,9,10,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.10 | Datawarrior | 2 » 1 |
| -4.10 | AttenGpKa training set | 2 » 1 |
| -4.10 | AttenGpKa training set | 2 » 1 |
| -4.10 | OCHEM | 2 » 1 |
| 4.80 | AttenGpKa training set | 0 » -1 |
| 4.85 | AttenGpKa training set | 0 » -1 |
| 4.90 | Datawarrior | 0 » -1 |
| 4.90 | OCHEM | 0 » -1 |
| 4.96 | QSARToolbox | 0 » -1 |
| 12.20 | Datawarrior | -1 » -2 |