Molecule ID: mol7678
SMILES: c1ccc(-c2nc[nH]n2)cc1
InChI: InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-9-6-10-11-8/h1-6H,(H,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.04 | AttenGpKa training set | 1 » 0 |
| 2.05 | IUPAC digitized pKa | 1 » 0 |
| 2.05 | Baltruschat ChEMBL | 1 » 0 |
| 9.15 | AttenGpKa training set | 0 » -1 |
| 9.29 | Baltruschat ChEMBL | 0 » -1 |
| 9.59 | IUPAC digitized pKa | 0 » -1 |