Molecule ID: mol33978

SMILES: COc1cc2c(c(OC)c1O)-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2

InChI: InChI=1S/C20H21NO6/c1-10(22)21-14-6-4-11-8-17(26-2)19(25)20(27-3)18(11)12-5-7-15(23)16(24)9-13(12)14/h5,7-9,14,25H,4,6H2,1-3H3,(H,21,22)(H,23,24)/t14-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.12 QSARToolbox 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization