Molecule ID: mol30055

SMILES: CO[C@H]1CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1

InChI: InChI=1S/C24H25FN4O3/c1-32-17-10-11-28-20(14-4-6-15(7-5-14)22(26)27)18-19(21(17)28)24(31)29(23(18)30)12-13-2-8-16(25)9-3-13/h2-9,17-21H,10-12H2,1H3,(H3,26,27)/t17-,18-,19+,20-,21?/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization