Molecule ID: mol19626

SMILES: O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1

InChI: InChI=1S/C25H27F3N4O2/c26-25(27,28)19-6-3-7-20(17-19)31-15-13-30(14-16-31)11-4-12-32-22(33)24(29-23(32)34)10-9-18-5-1-2-8-21(18)24/h1-3,5-8,17H,4,9-16H2,(H,29,34)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization