Molecule ID: mol3425
SMILES: CC(N)C(O)c1ccc(O)c(O)c1
InChI: InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.45 | QSARToolbox | 1 » 0 |
| 8.45 | IUPAC digitized pKa | 1 » 0 |
| 8.48 | AttenGpKa training set | 1 » 0 |
| 8.75 | IUPAC digitized pKa | 1 » 0 |
| 8.75 | QSARToolbox | 1 » 0 |
| 8.80 | OCHEM | 1 » 0 |
| 8.85 | IUPAC digitized pKa | 1 » 0 |
| 8.85 | QSARToolbox | 1 » 0 |
| 9.75 | IUPAC digitized pKa | 0 » -1 |
| 9.75 | QSARToolbox | 0 » -1 |