Molecule ID: mol19866

SMILES: COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(N)=O)c[nH]3)cc2)cc1OC

InChI: InChI=1S/C23H28N4O5/c1-30-20-8-3-15(11-21(20)31-2)9-10-25-12-17(28)14-32-18-6-4-16(5-7-18)23-26-13-19(27-23)22(24)29/h3-8,11,13,17,25,28H,9-10,12,14H2,1-2H3,(H2,24,29)(H,26,27)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.60 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization