Molecule ID: mol312

SMILES: N#CC1=CCC([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3N2CCC3(F)F)C=C1

InChI: InChI=1S/C23H22F3N3O2/c24-16-7-3-14(4-8-16)12-29-21(30)17-18(22(29)31)20-23(25,26)9-10-28(20)19(17)15-5-1-13(11-27)2-6-15/h1-5,7-8,15,17-21,30H,6,9-10,12H2/t15?,17-,18+,19-,20+,21?/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.00 OCHEM 2 » 1
2.00 Settimo 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization