Molecule ID: mol1417
SMILES: Oc1cccc2ccnnc12
InChI: InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.54 | IUPAC digitized pKa | 1 » 0 |
| 2.56 | QSARToolbox | 1 » 0 |
| 2.67 | IUPAC digitized pKa | 1 » 0 |
| 2.71 | IUPAC digitized pKa | 1 » 0 |
| 2.71 | QSARToolbox | 1 » 0 |
| 2.72 | Datawarrior | 1 » 0 |
| 2.72 | OCHEM | 1 » 0 |
| 2.74 | AttenGpKa training set | 1 » 0 |
| 2.86 | IUPAC digitized pKa | 1 » 0 |
| 2.86 | IUPAC digitized pKa | 1 » 0 |
| 8.13 | IUPAC digitized pKa | 0 » -1 |
| 8.20 | IUPAC digitized pKa | 0 » -1 |
| 8.20 | AttenGpKa training set | 0 » -1 |
| 8.22 | IUPAC digitized pKa | 0 » -1 |
| 8.22 | Hunt | 0 » -1 |
| 8.25 | Datawarrior | 0 » -1 |
| 8.25 | OCHEM | 0 » -1 |
| 8.35 | IUPAC digitized pKa | 0 » -1 |