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

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.30 OCHEM -1 » -2
5.30 OCHEM -1 » -2
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Charge States and Microspecies Visualization