Molecule ID: mol3699
SMILES: CCOC(=O)c1ccncc1
InChI: InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.45 | IUPAC digitized pKa | 1 » 0 |
| 3.45 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.45 | OCHEM | 1 » 0 |
| 3.45 | OCHEM | 1 » 0 |
| 3.45 | OCHEM | 1 » 0 |
| 3.45 | OCHEM | 1 » 0 |
| 3.45 | OCHEM | 1 » 0 |
| 3.45 | QSARToolbox | 1 » 0 |
| 3.49 | AttenGpKa training set | 1 » 0 |