Molecule ID: mol3741
SMILES: COC(=O)c1cccnc1
InChI: InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.09 | IUPAC digitized pKa | 1 » 0 |
| 3.13 | IUPAC digitized pKa | 1 » 0 |
| 3.13 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.13 | OCHEM | 1 » 0 |
| 3.13 | OCHEM | 1 » 0 |
| 3.13 | OCHEM | 1 » 0 |
| 3.13 | OCHEM | 1 » 0 |
| 3.13 | OCHEM | 1 » 0 |
| 3.13 | AttenGpKa training set | 1 » 0 |
| 3.13 | QSARToolbox | 1 » 0 |
| 3.13 | QSARToolbox | 1 » 0 |
| 3.23 | Datawarrior | 1 » 0 |
| 3.23 | OCHEM | 1 » 0 |
| 3.25 | QSARToolbox | 1 » 0 |
| 3.31 | QSARToolbox | 1 » 0 |
| 3.84 | Baltruschat ChEMBL | 1 » 0 |