Molecule ID: mol29478

SMILES: CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

InChI: InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.12 AttenGpKa training set 1 » 0
8.30 QSARToolbox 0 » -1
8.38 AttenGpKa training set 0 » -1
10.35 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization