Molecule ID: mol32147

SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CSC12)c1csc(N)n1)C(=O)O

InChI: InChI=1S/C24H24N6O10S2/c1-24(2,22(38)39)40-29-14(11-8-42-23(25)27-11)18(34)28-15-19(35)30-16(21(36)37)10(7-41-20(15)30)6-26-17(33)9-3-4-12(31)13(32)5-9/h3-5,8,15,20,31-32H,6-7H2,1-2H3,(H2,25,27)(H,26,33)(H,28,34)(H,36,37)(H,38,39)/b29-14-/t15-,20?/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.50 OCHEM -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization