Molecule ID: mol16895

SMILES: CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1

InChI: InChI=1S/C30H33N3O2/c1-30(2,3)24-9-6-22(7-10-24)23-8-11-25-26(13-16-33-27(25)18-23)32-15-4-14-31-19-21-5-12-28-29(17-21)35-20-34-28/h5-13,16-18,31H,4,14-15,19-20H2,1-3H3,(H,32,33)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization