Molecule ID: mol6699
SMILES: c1ccc(-n2ccnc2)cc1
InChI: InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.10 | IUPAC digitized pKa | 1 » 0 |
| 5.10 | Baltruschat ChEMBL | 1 » 0 |
| 5.10 | AttenGpKa training set | 1 » 0 |
| 5.83 | IUPAC digitized pKa | 1 » 0 |