Molecule ID: mol6351
SMILES: CC(=O)c1ccccn1
InChI: InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.46 | OCHEM | 1 » 0 |
| -0.46 | Datawarrior | 1 » 0 |
| 2.51 | IUPAC digitized pKa | 1 » 0 |
| 2.55 | OCHEM | 1 » 0 |
| 2.58 | QSARToolbox | 1 » 0 |
| 2.58 | IUPAC digitized pKa | 1 » 0 |
| 2.64 | IUPAC digitized pKa | 1 » 0 |
| 2.64 | OCHEM | 1 » 0 |
| 2.64 | OCHEM | 1 » 0 |
| 2.68 | IUPAC digitized pKa | 1 » 0 |
| 2.73 | IUPAC digitized pKa | 1 » 0 |
| 2.73 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.73 | OCHEM | 1 » 0 |
| 2.73 | OCHEM | 1 » 0 |
| 2.73 | QSARToolbox | 1 » 0 |
| 2.76 | AttenGpKa training set | 1 » 0 |
| 2.81 | IUPAC digitized pKa | 1 » 0 |
| 2.83 | IUPAC digitized pKa | 1 » 0 |
| 2.87 | IUPAC digitized pKa | 1 » 0 |