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

Experimental Macro pKa Values

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