Molecule ID: mol20247

SMILES: CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N

InChI: InChI=1S/C25H28N4O4/c1-16(2)32-23-6-5-20(12-21(23)13-26)25-27-24(28-33-25)19-4-3-17-7-9-29(22(14-30)15-31)10-8-18(17)11-19/h3-6,11-12,16,22,30-31H,7-10,14-15H2,1-2H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization