Molecule ID: mol18157

SMILES: Cc1nc2c3c(c(C(=O)Nc4ccccc4)cn2c1C)CCC(c1ccccc1)O3

InChI: InChI=1S/C25H23N3O2/c1-16-17(2)28-15-21(25(29)27-19-11-7-4-8-12-19)20-13-14-22(18-9-5-3-6-10-18)30-23(20)24(28)26-16/h3-12,15,22H,13-14H2,1-2H3,(H,27,29)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization