Molecule ID: mol29897

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

InChI: InChI=1S/C11H17N2O8P/c1-2-19-22(17,18)21-7-5-10(20-8(7)6-14)13-4-3-9(15)12-11(13)16/h3-4,7-8,10,14H,2,5-6H2,1H3,(H,17,18)(H,12,15,16)/t7-,8+,10+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization