Molecule ID: mol1435
SMILES: Oc1cccc2nccnc12
InChI: InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.80 | IUPAC digitized pKa | 1 » 0 |
| 0.85 | Datawarrior | 1 » 0 |
| 0.85 | OCHEM | 1 » 0 |
| 0.90 | QSARToolbox | 1 » 0 |
| 0.90 | IUPAC digitized pKa | 1 » 0 |
| 0.90 | OCHEM | 1 » 0 |
| 0.90 | AttenGpKa training set | 1 » 0 |
| 8.65 | AttenGpKa training set | 0 » -1 |
| 8.68 | IUPAC digitized pKa | 0 » -1 |
| 8.68 | Hunt | 0 » -1 |
| 8.68 | OCHEM | 0 » -1 |
| 8.75 | IUPAC digitized pKa | 0 » -1 |
| 8.80 | Datawarrior | 0 » -1 |
| 8.80 | OCHEM | 0 » -1 |
| 8.85 | QSARToolbox | 0 » -1 |