Molecule ID: mol19891

SMILES: CCCCNC(=O)NCCNCC(O)COc1ccc(-c2nc(C)c[nH]2)cc1

InChI: InChI=1S/C20H31N5O3/c1-3-4-9-22-20(27)23-11-10-21-13-17(26)14-28-18-7-5-16(6-8-18)19-24-12-15(2)25-19/h5-8,12,17,21,26H,3-4,9-11,13-14H2,1-2H3,(H,24,25)(H2,22,23,27)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.60 Baltruschat ChEMBL 3 » 2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization