Molecule ID: mol29010

SMILES: O=C(O)CN(CCP(=O)(O)O)CC(=O)O

InChI: InChI=1S/C6H12NO7P/c8-5(9)3-7(4-6(10)11)1-2-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.95 AttenGpKa training set 0 » -1
2.45 AttenGpKa training set -1 » -2
6.54 QSARToolbox -2 » -3
6.54 AttenGpKa training set -2 » -3
6.54 AttenGpKa training set -2 » -3
10.46 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization