Molecule ID: mol1917
SMILES: CNc1nc(C)c(Br)c(C)n1
InChI: InChI=1S/C7H10BrN3/c1-4-6(8)5(2)11-7(9-3)10-4/h1-3H3,(H,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.52 | IUPAC digitized pKa | 1 » 0 |
| 3.52 | Hunt | 1 » 0 |
| 3.57 | AttenGpKa training set | 1 » 0 |