Molecule ID: mol1746
SMILES: Nc1ccc(CC(=O)O)cc1
InChI: InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.49 | Datawarrior | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | AttenGpKa training set | 1 » 0 |
| 3.60 | IUPAC digitized pKa | 1 » 0 |
| 3.60 | OCHEM | 1 » 0 |
| 3.60 | Hunt | 1 » 0 |
| 3.60 | Hunt | 1 » 0 |
| 3.60 | Baltruschat ChEMBL | 1 » 0 |
| 5.20 | OCHEM | 0 » -1 |
| 5.20 | Datawarrior | 0 » -1 |
| 5.20 | AttenGpKa training set | 0 » -1 |
| 5.26 | IUPAC digitized pKa | 0 » -1 |
| 5.26 | OCHEM | 0 » -1 |
| 5.26 | Hunt | 0 » -1 |
| 5.26 | Hunt | 0 » -1 |