Molecule ID: mol3739
SMILES: COC(=O)c1ccccn1
InChI: InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.21 | IUPAC digitized pKa | 1 » 0 |
| 2.21 | Datawarrior | 1 » 0 |
| 2.21 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | AttenGpKa training set | 1 » 0 |
| 2.21 | QSARToolbox | 1 » 0 |
| 2.21 | QSARToolbox | 1 » 0 |