Molecule ID: mol2455
SMILES: Nc1ncc(Br)cn1
InChI: InChI=1S/C4H4BrN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.95 | IUPAC digitized pKa | 1 » 0 |
| 1.95 | OCHEM | 1 » 0 |
| 1.95 | Hunt | 1 » 0 |
| 1.95 | OCHEM | 1 » 0 |
| 1.95 | AttenGpKa training set | 1 » 0 |
| 1.95 | QSARToolbox | 1 » 0 |