Molecule ID: mol18470

SMILES: CCON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/N=C3\NCCN3OCC)cc2)cc1

InChI: InChI=1S/C23H29N7O3/c1-3-32-29-15-13-24-22(29)27-19-7-5-17(6-8-19)21(31)26-18-9-11-20(12-10-18)28-23-25-14-16-30(23)33-4-2/h5-12H,3-4,13-16H2,1-2H3,(H,24,27)(H,25,28)(H,26,31)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.34 Baltruschat ChEMBL 2 » 1
7.34 AttenGpKa training set 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization