Molecule ID: mol38469

SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12

InChI: InChI=1S/C22H28N6O9S2/c1-9(2)35-22(33)37-10(3)36-19(31)15-11(6-34-21(32)27(4)5)7-38-18-14(17(30)28(15)18)26-16(29)13(23)12-8-39-20(24)25-12/h8-10,14,18,23H,6-7H2,1-5H3,(H2,24,25)(H,26,29)/t10?,14-,18-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.26 QSARToolbox 2 » 1
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Charge States and Microspecies Visualization