Molecule ID: mol36023

SMILES: Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O

InChI: InChI=1S/C17H19N2O9P/c1-9-16(22)12(11(6-18-9)8-28-29(25,26)27)7-19-13(17(23)24)4-10-2-3-14(20)15(21)5-10/h2-3,5-7,13,20-22H,4,8H2,1H3,(H,23,24)(H2,25,26,27)/b19-7+/t13-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.85 QSARToolbox -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization