Molecule ID: mol18777

SMILES: Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1

InChI: InChI=1S/C26H28N6O3/c1-17-13-29-24(30-16-26(10-5-11-26)19-6-3-2-4-7-19)25(34)32(17)15-22(33)28-14-18-8-9-20-21(12-18)35-31-23(20)27/h2-4,6-9,12-13H,5,10-11,14-16H2,1H3,(H2,27,31)(H,28,33)(H,29,30)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization