Molecule ID: mol30074

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

InChI: InChI=1S/C13H22N2O11P2/c1-3-22-27(18,19)24-8-10-9(26-28(20,21)23-4-2)7-12(25-10)15-6-5-11(16)14-13(15)17/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)(H,14,16,17)/t9-,10+,12+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization