Molecule ID: mol132
SMILES: CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
InChI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.15 | QSARToolbox | 1 » 0 |
| 8.15 | OCHEM | 1 » 0 |
| 8.25 | OCHEM | 1 » 0 |
| 8.35 | IUPAC digitized pKa | 1 » 0 |
| 8.37 | IUPAC digitized pKa | 1 » 0 |
| 8.46 | AttenGpKa training set | 1 » 0 |
| 9.76 | OCHEM | 0 » -1 |
| 9.76 | OCHEM | 0 » -1 |
| 9.76 | Baltruschat ChEMBL | 0 » -1 |
| 9.76 | Settimo | 0 » -1 |
| 9.76 | Settimo | 0 » -1 |
| 9.80 | OCHEM | 0 » -1 |
| 9.83 | AttenGpKa training set | 0 » -1 |
| 9.98 | IUPAC digitized pKa | 0 » -1 |