Molecule ID: mol19970

SMILES: Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(NC(C)(C)C)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O

InChI: InChI=1S/C21H35N6O7PS/c1-13-11-27(19(30)23-17(13)28)16-10-14(24-26-22)15(34-16)12-33-35(31,25-21(5,6)7)32-8-9-36-18(29)20(2,3)4/h11,14-16H,8-10,12H2,1-7H3,(H,25,31)(H,23,28,30)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
10.45 Baltruschat ChEMBL -1 » -2
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Charge States and Microspecies Visualization