Molecule ID: mol29463

SMILES: N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O

InChI: InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3-,4-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.70 AttenGpKa training set 1 » 0
3.40 AttenGpKa training set 0 » -1
4.70 AttenGpKa training set -1 » -2
8.26 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization