Molecule ID: mol30122

SMILES: CCOCOP(=O)(O)OC[C@H]1O[C@@H](C2C=CC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC

InChI: InChI=1S/C15H25NO13P2/c1-3-24-8-27-30(20,21)26-7-10-14(29-31(22,23)25-4-2)12(18)13(28-10)9-5-6-11(17)16-15(9)19/h5-6,9-10,12-14,18H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,23)(H,16,17,19)/t9?,10-,12+,13+,14-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization