Molecule ID: mol1389
SMILES: Cc1ccnc2c(O)cccc12
InChI: InChI=1S/C10H9NO/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.56 | IUPAC digitized pKa | 1 » 0 |
| 5.56 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.56 | OCHEM | 1 » 0 |
| 5.56 | OCHEM | 1 » 0 |
| 5.56 | OCHEM | 1 » 0 |
| 5.56 | OCHEM | 1 » 0 |
| 5.56 | AttenGpKa training set | 1 » 0 |
| 8.44 | QSARToolbox | 0 » -1 |
| 8.44 | OCHEM | 0 » -1 |
| 8.44 | Datawarrior | 0 » -1 |
| 9.99 | IUPAC digitized pKa | 0 » -1 |
| 9.99 | AttenGpKa training set | 0 » -1 |
| 10.00 | OCHEM | 0 » -1 |
| 10.00 | Hunt | 0 » -1 |
| 10.00 | OCHEM | 0 » -1 |
| 10.00 | QSARToolbox | 0 » -1 |