Molecule ID: mol3737
SMILES: COc1cccnc1
InChI: InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.78 | IUPAC digitized pKa | 1 » 0 |
| 4.84 | IUPAC digitized pKa | 1 » 0 |
| 4.84 | QSARToolbox | 1 » 0 |
| 4.86 | QSARToolbox | 1 » 0 |
| 4.88 | AttenGpKa training set | 1 » 0 |
| 4.88 | QSARToolbox | 1 » 0 |
| 4.89 | OCHEM | 1 » 0 |
| 4.89 | Datawarrior | 1 » 0 |
| 4.91 | QSARToolbox | 1 » 0 |
| 4.91 | QSARToolbox | 1 » 0 |
| 4.91 | QSARToolbox | 1 » 0 |
| 4.91 | IUPAC digitized pKa | 1 » 0 |
| 4.91 | IUPAC digitized pKa | 1 » 0 |
| 4.91 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.91 | OCHEM | 1 » 0 |
| 4.91 | OCHEM | 1 » 0 |
| 4.91 | OCHEM | 1 » 0 |
| 4.91 | OCHEM | 1 » 0 |
| 4.91 | OCHEM | 1 » 0 |
| 4.94 | QSARToolbox | 1 » 0 |