Molecule ID: mol1061
SMILES: COc1ccccc1N
InChI: InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.11 | IUPAC digitized pKa | 1 » 0 |
| 4.19 | IUPAC digitized pKa | 1 » 0 |
| 4.27 | IUPAC digitized pKa | 1 » 0 |
| 4.28 | IUPAC digitized pKa | 1 » 0 |
| 4.35 | IUPAC digitized pKa | 1 » 0 |
| 4.35 | IUPAC digitized pKa | 1 » 0 |
| 4.44 | IUPAC digitized pKa | 1 » 0 |
| 4.44 | AttenGpKa training set | 1 » 0 |
| 4.45 | IUPAC digitized pKa | 1 » 0 |
| 4.45 | IUPAC digitized pKa | 1 » 0 |
| 4.51 | Datawarrior | 1 » 0 |
| 4.51 | OCHEM | 1 » 0 |
| 4.52 | IUPAC digitized pKa | 1 » 0 |
| 4.52 | IUPAC digitized pKa | 1 » 0 |
| 4.52 | OCHEM | 1 » 0 |
| 4.52 | Hunt | 1 » 0 |
| 4.53 | IUPAC digitized pKa | 1 » 0 |
| 4.53 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.53 | OCHEM | 1 » 0 |
| 4.53 | OCHEM | 1 » 0 |
| 4.56 | IUPAC digitized pKa | 1 » 0 |
| 4.56 | OCHEM | 1 » 0 |
| 4.59 | IUPAC digitized pKa | 1 » 0 |
| 4.61 | IUPAC digitized pKa | 1 » 0 |
| 4.62 | IUPAC digitized pKa | 1 » 0 |
| 4.72 | IUPAC digitized pKa | 1 » 0 |
| 4.82 | IUPAC digitized pKa | 1 » 0 |