Molecule ID: mol8470
SMILES: COc1cc(N)ccc1C(=O)O
InChI: InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.80 | IUPAC digitized pKa | 1 » 0 |
| 1.95 | AttenGpKa training set | 1 » 0 |
| 5.04 | OCHEM | 0 » -1 |
| 5.04 | Baltruschat ChEMBL | 0 » -1 |
| 5.10 | IUPAC digitized pKa | 0 » -1 |
| 5.10 | OCHEM | 0 » -1 |
| 5.10 | Baltruschat ChEMBL | 0 » -1 |
| 5.30 | AttenGpKa training set | 0 » -1 |