Molecule ID: mol30175

SMILES: CN[C@@H]1[C@H](OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O

InChI: InChI=1S/C22H42N6O12/c1-6-22(35,36-3)18(40-19-11(27-2)15(33)13(31)8(5-29)38-19)20(37-6)39-17-7(4-9(23)24)12(30)10(28-21(25)26)14(32)16(17)34/h6-8,10-20,27,29-35H,4-5H2,1-3H3,(H3,23,24)(H4,25,26,28)/t6-,7-,8-,10+,11-,12-,13-,14-,15-,16+,17+,18?,19-,20-,22-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.75 AttenGpKa training set 3 » 2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization