Molecule ID: mol29451

SMILES: Cc1ccnc(C(=O)N2CCCC2C(=O)O)c1

InChI: InChI=1S/C12H14N2O3/c1-8-4-5-13-9(7-8)11(15)14-6-2-3-10(14)12(16)17/h4-5,7,10H,2-3,6H2,1H3,(H,16,17)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization