Molecule ID: mol8142

SMILES: CC1=Nc2c(O)nc(O)nc2N(CC(O)C(O)C(O)CO)C1C

InChI: InChI=1S/C13H20N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h6-8,10,18-21H,3-4H2,1-2H3,(H2,15,16,22,23)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
0.56 IUPAC digitized pKa 2 » 1
8.29 IUPAC digitized pKa 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization