Molecule ID: mol29930

SMILES: CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO

InChI: InChI=1S/C11H17N2O9P/c1-2-20-23(18,19)22-9-6(5-14)21-10(8(9)16)13-4-3-7(15)12-11(13)17/h3-4,6,8-10,14,16H,2,5H2,1H3,(H,18,19)(H,12,15,17)/t6-,8-,9-,10-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.21 AttenGpKa training set -1 » -2
12.85 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization