Molecule ID: mol11873

SMILES: CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O

InChI: InChI=1S/C13H13NO4/c1-13(7-8-5-3-2-4-6-8)9(11(16)17)10(15)14-12(13)18/h2-6,9H,7H2,1H3,(H,16,17)(H,14,15,18)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization