Molecule ID: mol29958

SMILES: CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO

InChI: InChI=1S/C12H19N2O9P/c1-3-21-24(19,20)23-9-7(5-15)22-11(8(9)16)14-4-6(2)10(17)13-12(14)18/h4,7-9,11,15-16H,3,5H2,1-2H3,(H,19,20)(H,13,17,18)/t7-,8-,9-,11-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.65 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization