Molecule ID: mol31817
SMILES: CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)O)N[C@H]1C(=O)O
InChI: InChI=1S/C17H22N2O6S/c1-17(2)13(16(23)24)19-14(26-17)12(15(21)22)18-11(20)8-9-25-10-6-4-3-5-7-10/h3-7,12-14,19H,8-9H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t12-,13-,14+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.29 | OCHEM | -1 » -2 |
| 5.29 | OCHEM | -1 » -2 |