Molecule ID: mol37243
SMILES: CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)S
InChI: InChI=1S/C14H20N2O4S/c1-4-5-6-7-10-15-9(12(17)18)8-16(10)11(13(19)20)14(2,3)21/h5-6,8,11,21H,4,7H2,1-3H3,(H,17,18)(H,19,20)/t11-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.30 | QSARToolbox | 0 » -1 |
| 6.40 | QSARToolbox | -1 » -2 |