Molecule ID: mol36601

SMILES: COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO

InChI: InChI=1S/C13H19N3O6/c1-6(18)14-10-12(21)11(20)8(5-17)16-4-7(15-13(10)16)3-9(19)22-2/h4,8,10-12,17,20-21H,3,5H2,1-2H3,(H,14,18)/t8-,10-,11-,12-/m1/s1

Experimental Macro pKa Values

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