Molecule ID: mol3738
SMILES: COc1ccncc1
InChI: InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.58 | QSARToolbox | 1 » 0 |
| 6.47 | QSARToolbox | 1 » 0 |
| 6.47 | QSARToolbox | 1 » 0 |
| 6.47 | IUPAC digitized pKa | 1 » 0 |
| 6.47 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.47 | OCHEM | 1 » 0 |
| 6.47 | OCHEM | 1 » 0 |
| 6.47 | OCHEM | 1 » 0 |
| 6.47 | OCHEM | 1 » 0 |
| 6.51 | OCHEM | 1 » 0 |
| 6.55 | IUPAC digitized pKa | 1 » 0 |
| 6.55 | QSARToolbox | 1 » 0 |
| 6.58 | IUPAC digitized pKa | 1 » 0 |
| 6.58 | IUPAC digitized pKa | 1 » 0 |
| 6.62 | QSARToolbox | 1 » 0 |
| 6.62 | AttenGpKa training set | 1 » 0 |
| 6.65 | Datawarrior | 1 » 0 |
| 6.65 | OCHEM | 1 » 0 |
| 6.71 | QSARToolbox | 1 » 0 |
| 6.80 | QSARToolbox | 1 » 0 |