Molecule ID: mol1393
SMILES: Oc1ccc2ncccc2c1
InChI: InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.15 | IUPAC digitized pKa | 1 » 0 |
| 5.15 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.15 | OCHEM | 1 » 0 |
| 5.15 | OCHEM | 1 » 0 |
| 5.15 | QSARToolbox | 1 » 0 |
| 5.17 | AttenGpKa training set | 1 » 0 |
| 5.17 | QSARToolbox | 1 » 0 |
| 5.17 | QSARToolbox | 1 » 0 |
| 5.26 | Datawarrior | 1 » 0 |
| 5.26 | OCHEM | 1 » 0 |
| 5.36 | QSARToolbox | 1 » 0 |
| 8.77 | QSARToolbox | 0 » -1 |
| 8.82 | OCHEM | 0 » -1 |
| 8.82 | Datawarrior | 0 » -1 |
| 8.88 | AttenGpKa training set | 0 » -1 |
| 8.88 | QSARToolbox | 0 » -1 |
| 8.88 | QSARToolbox | 0 » -1 |
| 8.90 | QSARToolbox | 0 » -1 |
| 8.90 | IUPAC digitized pKa | 0 » -1 |
| 8.90 | OCHEM | 0 » -1 |
| 8.90 | Hunt | 0 » -1 |
| 8.90 | OCHEM | 0 » -1 |