Molecule ID: mol11874

SMILES: CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O

InChI: InChI=1S/C13H13NO4/c1-2-13(8-6-4-3-5-7-8)9(11(16)17)10(15)14-12(13)18/h3-7,9H,2H2,1H3,(H,16,17)(H,14,15,18)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization