Molecule ID: mol30085

SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O

InChI: InChI=1S/C22H31O8P/c1-12-8-16-15-5-4-13-9-14(23)6-7-20(13,2)19(15)17(24)10-21(16,3)22(12,26)18(25)11-30-31(27,28)29/h6-7,9,12,15-17,19,24,26H,4-5,8,10-11H2,1-3H3,(H2,27,28,29)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.55 AttenGpKa training set 0 » -1
6.04 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization