Molecule ID: mol972
SMILES: CC(=O)c1ccccc1N
InChI: InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.22 | IUPAC digitized pKa | 1 » 0 |
| 2.22 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.22 | OCHEM | 1 » 0 |
| 2.22 | Hunt | 1 » 0 |
| 2.22 | QSARToolbox | 1 » 0 |
| 2.22 | QSARToolbox | 1 » 0 |
| 2.26 | AttenGpKa training set | 1 » 0 |
| 2.31 | OCHEM | 1 » 0 |
| 2.31 | Datawarrior | 1 » 0 |
| 2.31 | OCHEM | 1 » 0 |
| 2.31 | OCHEM | 1 » 0 |
| 2.40 | IUPAC digitized pKa | 1 » 0 |
| 2.40 | QSARToolbox | 1 » 0 |
| 2.40 | QSARToolbox | 1 » 0 |