Molecule ID: euroSAMPL-29

SMILES: Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1

InChI: InChI=1S/C13H13N3O2/c1-8-2-6-10(7-3-8)16-12(9-4-5-9)11(13(17)18)14-15-16/h2-3,6-7,9H,4-5H2,1H3,(H,17,18)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization