Molecule ID: mol20076

SMILES: CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2C1

InChI: InChI=1S/C17H23ClN2O/c1-20-10-9-12-3-2-4-16(15(12)11-20)19-17(21)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3,(H,19,21)/t12-,15-,16-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization