Molecule ID: mol5209
SMILES: O=c1[nH]ccc2c1cnc1ccccc12
InChI: InChI=1S/C12H8N2O/c15-12-10-7-14-11-4-2-1-3-9(11)8(10)5-6-13-12/h1-7H,(H,13,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.01 | IUPAC digitized pKa | 1 » 0 |
| 4.05 | QSARToolbox | 1 » 0 |
| 4.10 | Datawarrior | 1 » 0 |
| 11.35 | Datawarrior | 0 » -1 |
| 11.35 | OCHEM | 0 » -1 |
| 11.35 | QSARToolbox | 0 » -1 |
| 11.39 | IUPAC digitized pKa | 0 » -1 |