Molecule ID: mol17205

SMILES: c1cc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1

InChI: InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2/t20?,21?,23-,24?,25?,27+,28-

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.81 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization