Molecule ID: mol20246

SMILES: Cc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2

InChI: InChI=1S/C25H30N6O3/c1-15(2)28-23-18(11-26)10-19(12-27-23)25-29-24(30-34-25)22-5-4-17-6-8-31(20(13-32)14-33)9-7-21(17)16(22)3/h4-5,10,12,15,20,32-33H,6-9,13-14H2,1-3H3,(H,27,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization