Molecule ID: mol3736
SMILES: COc1ccccn1
InChI: InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.06 | IUPAC digitized pKa | 1 » 0 |
| 3.06 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.06 | OCHEM | 1 » 0 |
| 3.06 | OCHEM | 1 » 0 |
| 3.06 | OCHEM | 1 » 0 |
| 3.06 | OCHEM | 1 » 0 |
| 3.06 | Baltruschat ChEMBL | 1 » 0 |
| 3.25 | IUPAC digitized pKa | 1 » 0 |
| 3.25 | OCHEM | 1 » 0 |
| 3.25 | QSARToolbox | 1 » 0 |
| 3.28 | QSARToolbox | 1 » 0 |
| 3.28 | IUPAC digitized pKa | 1 » 0 |
| 3.28 | AttenGpKa training set | 1 » 0 |
| 3.34 | OCHEM | 1 » 0 |
| 3.34 | Datawarrior | 1 » 0 |
| 3.40 | IUPAC digitized pKa | 1 » 0 |
| 3.40 | QSARToolbox | 1 » 0 |
| 3.42 | QSARToolbox | 1 » 0 |
| 3.60 | QSARToolbox | 1 » 0 |