Molecule ID: mol6502
SMILES: OCc1ccccn1
InChI: InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.40 | IUPAC digitized pKa | 1 » 0 |
| 4.40 | QSARToolbox | 1 » 0 |
| 4.40 | QSARToolbox | 1 » 0 |
| 4.66 | OCHEM | 1 » 0 |
| 4.66 | Datawarrior | 1 » 0 |
| 4.80 | IUPAC digitized pKa | 1 » 0 |
| 4.83 | OCHEM | 1 » 0 |
| 4.86 | IUPAC digitized pKa | 1 » 0 |
| 4.86 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.86 | OCHEM | 1 » 0 |
| 4.86 | OCHEM | 1 » 0 |
| 4.86 | AttenGpKa training set | 1 » 0 |
| 4.86 | QSARToolbox | 1 » 0 |
| 4.92 | QSARToolbox | 1 » 0 |
| 14.00 | IUPAC digitized pKa | 0 » -1 |
| 14.00 | QSARToolbox | 0 » -1 |
| 17.33 | AttenGpKa training set | 0 » -1 |