Molecule ID: mol18351

SMILES: CC(=O)Nc1ccc2nc(C(C)CCN(C)C)ccc2c1

InChI: InChI=1S/C17H23N3O/c1-12(9-10-20(3)4)16-7-5-14-11-15(18-13(2)21)6-8-17(14)19-16/h5-8,11-12H,9-10H2,1-4H3,(H,18,21)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.56 OCHEM 2 » 1
6.56 Baltruschat ChEMBL 2 » 1
11.85 OCHEM 0 » -1
11.85 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization