Molecule ID: mol5126
SMILES: Oc1cccc2nc3ccccc3nc12
InChI: InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.44 | AttenGpKa training set | 1 » 0 |
| 1.61 | IUPAC digitized pKa | 1 » 0 |
| 1.61 | OCHEM | 1 » 0 |
| 1.61 | OCHEM | 1 » 0 |
| 8.33 | IUPAC digitized pKa | 0 » -1 |
| 8.50 | AttenGpKa training set | 0 » -1 |