Molecule ID: mol21171
SMILES: CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O
InChI: InChI=1S/C15H20N2O5S3/c1-10(2)7-17-8-11-3-4-12(5-14(11)18)24(19,20)13-6-15(23-9-13)25(16,21)22/h3-6,9-10,17-18H,7-8H2,1-2H3,(H2,16,21,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.89 | Baltruschat ChEMBL | 1 » 0 |
| 8.83 | Baltruschat ChEMBL | 0 » -1 |
| 10.32 | Baltruschat ChEMBL | 0 » -1 |