Molecule ID: mol30121

SMILES: CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OCC

InChI: InChI=1S/C15H26N2O12P2/c1-4-24-9-27-30(20,21)26-8-12-11(29-31(22,23)25-5-2)6-13(28-12)17-7-10(3)14(18)16-15(17)19/h7,11-13H,4-6,8-9H2,1-3H3,(H,20,21)(H,22,23)(H,16,18,19)/t11-,12+,13+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization