Molecule ID: mol17399

SMILES: CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1

InChI: InChI=1S/C28H34N6O3/c1-3-29-27(35)32-26-15-24-23(21-8-9-30-19(2)14-21)7-6-22(25(24)16-31-26)18-37-28(36)34-12-10-33(11-13-34)17-20-4-5-20/h6-9,14-16,20H,3-5,10-13,17-18H2,1-2H3,(H2,29,31,32,35)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.40 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization