Molecule ID: mol20254

SMILES: Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2

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

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization