Molecule ID: euroSAMPL-25

SMILES: Cc1cc2ncn(CCC(N)=O)c2cc1C

InChI: InChI=1S/C12H15N3O/c1-8-5-10-11(6-9(8)2)15(7-14-10)4-3-12(13)16/h5-7H,3-4H2,1-2H3,(H2,13,16)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization