Molecule ID: mol33819

SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1

InChI: InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.40 QSARToolbox 0 » -1
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Charge States and Microspecies Visualization