Molecule ID: mol21178
SMILES: CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O
InChI: InChI=1S/C15H20N2O6S2/c1-3-17(4-2)9-11-7-12(5-6-14(11)18)24(19,20)13-8-15(23-10-13)25(16,21)22/h5-8,10,18H,3-4,9H2,1-2H3,(H2,16,21,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.78 | Baltruschat ChEMBL | 1 » 0 |
| 8.72 | Baltruschat ChEMBL | 0 » -1 |
| 10.62 | Baltruschat ChEMBL | 0 » -1 |