Molecule ID: mol3721
SMILES: Cc1ncc(CO)c(C)c1O
InChI: InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.39 | AttenGpKa training set | 1 » 0 |
| 5.40 | IUPAC digitized pKa | 1 » 0 |
| 5.40 | Datawarrior | 1 » 0 |
| 5.40 | OCHEM | 1 » 0 |
| 5.40 | QSARToolbox | 1 » 0 |
| 5.40 | QSARToolbox | 1 » 0 |
| 5.40 | OCHEM | 1 » 0 |
| 9.54 | AttenGpKa training set | 0 » -1 |
| 9.98 | OCHEM | 0 » -1 |
| 9.98 | QSARToolbox | 0 » -1 |
| 9.98 | QSARToolbox | 0 » -1 |
| 9.98 | IUPAC digitized pKa | 0 » -1 |
| 9.98 | Datawarrior | 0 » -1 |
| 9.98 | OCHEM | 0 » -1 |