Molecule ID: mol30078

SMILES: COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)cc1

InChI: InChI=1S/C26H27F2N3O2/c1-33-19-10-6-17(7-11-19)15-31-21(13-22(27)28)23-20-3-2-12-30(20)25(24(23)26(31)32)18-8-4-16(14-29)5-9-18/h4-11,20-25H,2-3,12-13,15H2,1H3/t20-,21+,23+,24-,25-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization