Molecule ID: mol4444
SMILES: COc1ccc2ncccc2c1
InChI: InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.03 | IUPAC digitized pKa | 1 » 0 |
| 5.03 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.03 | OCHEM | 1 » 0 |
| 5.03 | OCHEM | 1 » 0 |
| 5.03 | OCHEM | 1 » 0 |
| 5.05 | AttenGpKa training set | 1 » 0 |
| 5.05 | Datawarrior | 1 » 0 |
| 5.05 | QSARToolbox | 1 » 0 |
| 5.05 | OCHEM | 1 » 0 |
| 5.06 | QSARToolbox | 1 » 0 |
| 5.30 | QSARToolbox | 1 » 0 |