Molecule ID: mol6503
SMILES: OCc1cccnc1
InChI: InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.90 | IUPAC digitized pKa | 1 » 0 |
| 4.90 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.90 | OCHEM | 1 » 0 |
| 4.90 | OCHEM | 1 » 0 |
| 4.90 | AttenGpKa training set | 1 » 0 |
| 4.90 | QSARToolbox | 1 » 0 |
| 4.93 | OCHEM | 1 » 0 |
| 4.95 | IUPAC digitized pKa | 1 » 0 |
| 5.00 | Datawarrior | 1 » 0 |
| 5.00 | OCHEM | 1 » 0 |
| 5.00 | QSARToolbox | 1 » 0 |
| 17.28 | AttenGpKa training set | 0 » -1 |