Molecule ID: euroSAMPL-20

SMILES: CN1C(=O)C(C)(C)c2cc(C(=O)O)ccc21

InChI: InChI=1S/C12H13NO3/c1-12(2)8-6-7(10(14)15)4-5-9(8)13(3)11(12)16/h4-6H,1-3H3,(H,14,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.24 euroSAMPL1 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization