Molecule ID: mol6646
SMILES: Brc1c[nH]cn1
InChI: InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.80 | QSARToolbox | 1 » 0 |
| 3.80 | Datawarrior | 1 » 0 |
| 3.80 | OCHEM | 1 » 0 |
| 3.80 | AttenGpKa training set | 1 » 0 |
| 3.88 | IUPAC digitized pKa | 1 » 0 |
| 12.16 | AttenGpKa training set | 0 » -1 |
| 12.32 | IUPAC digitized pKa | 0 » -1 |