Molecule ID: mol12327

SMILES: CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O

InChI: InChI=1S/C26H22O9/c1-10-7-18(27)20(26(34)35)13(4)19(10)21(14-5-11(2)22(28)16(8-14)24(30)31)15-6-12(3)23(29)17(9-15)25(32)33/h5-9,27-28H,1-4H3,(H,30,31)(H,32,33)(H,34,35)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.70 IUPAC digitized pKa -1 » -2
5.20 IUPAC digitized pKa -2 » -3
12.70 IUPAC digitized pKa -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization