Molecule ID: mol600

SMILES: C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)c(C#N)cc12

InChI: InChI=1S/C18H15F2N5O2S/c1-9(7-26)22-15-12-5-11(6-21)17(27)23-16(12)25-18(24-15)28-8-10-3-2-4-13(19)14(10)20/h2-5,9,26H,7-8H2,1H3,(H2,22,23,24,25,27)/t9-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization