Molecule ID: mol5332
SMILES: NCc1ccc(C(=O)O)cc1
InChI: InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.59 | OCHEM | 1 » 0 |
| 3.59 | QSARToolbox | 1 » 0 |
| 3.59 | IUPAC digitized pKa | 1 » 0 |
| 3.59 | Datawarrior | 1 » 0 |
| 3.59 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.64 | AttenGpKa training set | 1 » 0 |
| 9.64 | IUPAC digitized pKa | 0 » -1 |
| 9.64 | Datawarrior | 0 » -1 |
| 9.64 | AttenGpKa training set | 0 » -1 |
| 9.64 | OCHEM | 0 » -1 |