Molecule ID: mol412
SMILES: CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.30 | OCHEM | 1 » 0 |
| 9.30 | AvLiLuMoVe | 1 » 0 |
| 9.30 | Settimo | 1 » 0 |
| 9.30 | Settimo | 1 » 0 |
| 9.30 | AttenGpKa training set | 1 » 0 |
| 9.37 | OCHEM | 1 » 0 |