Molecule ID: mol29967

SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O

InChI: InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-2-1-3-10(24)4-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.92 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization