Molecule ID: mol1391
SMILES: Oc1ccnc2ccccc12
InChI: InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.21 | IUPAC digitized pKa | 1 » 0 |
| 2.21 | QSARToolbox | 1 » 0 |
| 2.23 | IUPAC digitized pKa | 1 » 0 |
| 2.23 | QSARToolbox | 1 » 0 |
| 2.27 | QSARToolbox | 1 » 0 |
| 2.27 | Datawarrior | 1 » 0 |
| 2.27 | OCHEM | 1 » 0 |
| 2.27 | AttenGpKa training set | 1 » 0 |
| 2.34 | QSARToolbox | 1 » 0 |
| 2.34 | IUPAC digitized pKa | 1 » 0 |
| 11.06 | IUPAC digitized pKa | 0 » -1 |
| 11.25 | Datawarrior | 0 » -1 |
| 11.25 | OCHEM | 0 » -1 |
| 11.25 | QSARToolbox | 0 » -1 |
| 11.25 | AttenGpKa training set | 0 » -1 |
| 11.28 | QSARToolbox | 0 » -1 |
| 11.28 | IUPAC digitized pKa | 0 » -1 |
| 11.28 | OCHEM | 0 » -1 |
| 11.28 | Hunt | 0 » -1 |
| 11.28 | OCHEM | 0 » -1 |
| 11.28 | OCHEM | 0 » -1 |
| 11.60 | QSARToolbox | 0 » -1 |