pKahub - mol31048

Molecule ID: mol31048

SMILES: CC(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2

InChI: InChI=1S/C36H32O8/c1-17(37)21-5-25-13-27-7-22(18(2)38)9-29(34(27)42)15-31-11-24(20(4)40)12-32(36(31)44)16-30-10-23(19(3)39)8-28(35(30)43)14-26(6-21)33(25)41/h5-12,41-44H,13-16H2,1-4H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF

Macro pKa value	Dataset	Assigned charge state transition
6.40	AttenGpKa training set	-2 » -3
9.20	AttenGpKa training set	-3 » -4
12.00	AttenGpKa training set	-3 » -4

Download Microspecies: MICRO SMILES MICRO SDF

Experimental Macro pKa Values

Charge States and Microspecies Visualization