Molecule ID: mol5074
SMILES: Brc1ccnc2c1ccc1cccnc12
InChI: InChI=1S/C12H7BrN2/c13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h1-7H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.01 | IUPAC digitized pKa | 1 » 0 |
| 4.03 | Datawarrior | 1 » 0 |
| 4.03 | AttenGpKa training set | 1 » 0 |
| 4.03 | OCHEM | 1 » 0 |
| 4.03 | QSARToolbox | 1 » 0 |