Molecule ID: mol1016
SMILES: COc1c(Br)cc(N)cc1Br
InChI: InChI=1S/C7H7Br2NO/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.98 | IUPAC digitized pKa | 1 » 0 |
| 2.98 | Hunt | 1 » 0 |
| 2.98 | OCHEM | 1 » 0 |
| 2.98 | AttenGpKa training set | 1 » 0 |
| 2.98 | QSARToolbox | 1 » 0 |
| 2.98 | QSARToolbox | 1 » 0 |