Molecule ID: euroSAMPL-21

SMILES: CC(C)(C)c1cc2nc(C3CC3)cc(C(=O)O)n2n1

InChI: InChI=1S/C14H17N3O2/c1-14(2,3)11-7-12-15-9(8-4-5-8)6-10(13(18)19)17(12)16-11/h6-8H,4-5H2,1-3H3,(H,18,19)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization