Molecule ID: mol21631

SMILES: COC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1

InChI: InChI=1S/C24H26ClN3O3/c1-13-9-15(25)5-6-17(13)21-8-7-18-19(24(29)28-11-16(12-28)30-4)10-20-22(23(18)31-21)26-14(2)27(20)3/h5-6,9-10,16,21H,7-8,11-12H2,1-4H3/t21-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization