Molecule ID: mol18776

SMILES: COc1ccc(C2(CNc3ncc(C)n(CC(=O)NCc4ccc5[nH]nc(N)c5c4)c3=O)CC2)cc1

InChI: InChI=1S/C26H29N7O3/c1-16-12-29-24(30-15-26(9-10-26)18-4-6-19(36-2)7-5-18)25(35)33(16)14-22(34)28-13-17-3-8-21-20(11-17)23(27)32-31-21/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,28,34)(H,29,30)(H3,27,31,32)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization