Molecule ID: mol20253

SMILES: Cc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2

InChI: InChI=1S/C24H27N5O4/c1-14(2)32-23-17(9-25)8-18(10-26-23)24-27-22(28-33-24)21-5-4-16-11-29(19(12-30)13-31)7-6-20(16)15(21)3/h4-5,8,10,14,19,30-31H,6-7,11-13H2,1-3H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization