Molecule ID: mol29926

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

InChI: InChI=1S/C12H19N2O8P/c1-3-20-23(18,19)22-8-4-10(21-9(8)6-15)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,18,19)(H,13,16,17)/t8-,9+,10+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization