Molecule ID: mol18572

SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O

InChI: InChI=1S/C20H27N3O5S/c1-12(21-14(17(25)26)11-10-13-8-6-5-7-9-13)15(24)23-16(18(27)28)29-19(22-23)20(2,3)4/h5-9,12,14,16,21H,10-11H2,1-4H3,(H,25,26)(H,27,28)/t12-,14-,16-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.00 OCHEM -1 » -2
8.00 Baltruschat ChEMBL -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization