Molecule ID: mol6800
SMILES: Brc1cn[nH]c1
InChI: InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.64 | IUPAC digitized pKa | 1 » 0 |
| 0.64 | AttenGpKa training set | 1 » 0 |
| 12.69 | QSARToolbox | 0 » -1 |
| 12.69 | Datawarrior | 0 » -1 |
| 12.69 | OCHEM | 0 » -1 |