Molecule ID: mol18790

SMILES: Cc1nc2cc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)ccc2[nH]1

InChI: InChI=1S/C24H26N6O2/c1-16-13-27-23(25-11-10-18-6-4-3-5-7-18)24(32)30(16)15-22(31)26-14-19-8-9-20-21(12-19)29-17(2)28-20/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization