Molecule ID: mol29638

SMILES: C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)O

InChI: InChI=1S/C11H14N2O4/c1-6-10(15)9(8(5-14)3-12-6)4-13-7(2)11(16)17/h3,14-15H,4-5H2,1-2H3,(H,16,17)/b13-7+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.90 AttenGpKa training set 0 » -1
10.30 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization