Molecule ID: mol2477
SMILES: Oc1ccnc2cccnc12
InChI: InChI=1S/C8H6N2O/c11-7-3-5-9-6-2-1-4-10-8(6)7/h1-5H,(H,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.81 | IUPAC digitized pKa | 1 » 0 |
| 2.85 | OCHEM | 1 » 0 |
| 2.85 | QSARToolbox | 1 » 0 |
| 2.85 | Datawarrior | 1 » 0 |
| 2.85 | AttenGpKa training set | 1 » 0 |
| 10.01 | Datawarrior | 0 » -1 |
| 10.01 | OCHEM | 0 » -1 |
| 10.01 | AttenGpKa training set | 0 » -1 |
| 10.01 | QSARToolbox | 0 » -1 |
| 10.03 | IUPAC digitized pKa | 0 » -1 |
| 10.03 | Hunt | 0 » -1 |