Molecule ID: mol5263
SMILES: CN(C)c1ccc(C(=O)O)cc1
InChI: InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.30 | QSARToolbox | 1 » 0 |
| 1.58 | AttenGpKa training set | 1 » 0 |
| 2.51 | IUPAC digitized pKa | 1 » 0 |
| 2.57 | OCHEM | 1 » 0 |
| 2.57 | QSARToolbox | 1 » 0 |
| 2.57 | QSARToolbox | 1 » 0 |
| 2.57 | Datawarrior | 1 » 0 |
| 4.96 | Datawarrior | 0 » -1 |
| 4.96 | OCHEM | 0 » -1 |
| 4.97 | AttenGpKa training set | 0 » -1 |
| 5.00 | QSARToolbox | 0 » -1 |
| 5.00 | QSARToolbox | 0 » -1 |
| 5.03 | IUPAC digitized pKa | 0 » -1 |
| 5.03 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 5.03 | QSARToolbox | 0 » -1 |
| 6.03 | QSARToolbox | 0 » -1 |