Molecule ID: mol16144

SMILES: Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1

InChI: InChI=1S/C30H43ClN4O2/c1-21(2)29(32-28(36)13-14-33(5)6)26-19-22(3)7-12-27(26)34-15-17-35(18-16-34)30(37)23(4)20-24-8-10-25(31)11-9-24/h7-12,19,21,23,29H,13-18,20H2,1-6H3,(H,32,36)/t23-,29+/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
8.90 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization