Molecule ID: mol31818
SMILES: CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)O)N[C@H]1C(=O)O
InChI: InChI=1S/C18H24N2O6S/c1-18(2)14(17(24)25)20-15(27-18)13(16(22)23)19-12(21)9-6-10-26-11-7-4-3-5-8-11/h3-5,7-8,13-15,20H,6,9-10H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)/t13-,14-,15+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.30 | OCHEM | -1 » -2 |
| 5.30 | OCHEM | -1 » -2 |