Molecule ID: mol2569
SMILES: COc1c(O)cccc1CN
InChI: InChI=1S/C8H11NO2/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4,10H,5,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.89 | IUPAC digitized pKa | 1 » 0 |
| 8.89 | Datawarrior | 1 » 0 |
| 8.89 | Hunt | 1 » 0 |
| 8.89 | OCHEM | 1 » 0 |
| 8.89 | AttenGpKa training set | 1 » 0 |
| 8.89 | OCHEM | 1 » 0 |
| 10.50 | OCHEM | 0 » -1 |
| 10.54 | IUPAC digitized pKa | 0 » -1 |
| 10.54 | Datawarrior | 0 » -1 |
| 10.54 | OCHEM | 0 » -1 |
| 10.54 | AttenGpKa training set | 0 » -1 |