Molecule ID: mol37840

SMILES: CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1

InChI: InChI=1S/C16H16N2O5S2/c1-9(20)23-7-10-8-25-16-14(15(22)18(16)12(10)6-19)17-13(21)5-11-3-2-4-24-11/h2-4,6,14,16H,5,7-8H2,1H3,(H,17,21)/t14-,16-/m1/s1

Experimental Macro pKa Values

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