Molecule ID: mol18717

SMILES: CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1

InChI: InChI=1S/C19H27Cl2N5O2/c1-13(2)26-6-5-22-17(12-26)18(27)24-7-9-25(10-8-24)19(28)23-14-3-4-15(20)16(21)11-14/h3-4,11,13,17,22H,5-10,12H2,1-2H3,(H,23,28)/t17-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization