Molecule ID: mol6182
SMILES: CC(C)NCC(O)c1cc(O)cc(O)c1
InChI: InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.60 | IUPAC digitized pKa | 1 » 0 |
| 8.72 | QSARToolbox | 1 » 0 |
| 8.80 | AttenGpKa training set | 1 » 0 |
| 9.30 | OCHEM | 0 » -1 |
| 9.30 | Baltruschat ChEMBL | 0 » -1 |
| 10.11 | IUPAC digitized pKa | 0 » -1 |
| 11.37 | IUPAC digitized pKa | -1 » -2 |
| 11.80 | AttenGpKa training set | -1 » -2 |