Molecule ID: mol30060

SMILES: CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C

InChI: InChI=1S/C24H28N2O6/c1-10-16(22(25)30)21(29)24(32)11(2)17-13(9-14(24)19(10)26(4)5)23(3,31)12-7-6-8-15(27)18(12)20(17)28/h6-8,13-14,19,27,31-32H,9H2,1-5H3,(H2,25,30)/t13?,14?,19?,23?,24-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.70 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization