Molecule ID: mol20227

SMILES: CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl

InChI: InChI=1S/C22H22ClFN4O5S/c1-2-33-22(31)16-14(10-28-7-8-32-11-15(28)21(29)30)26-19(20-25-6-9-34-20)27-18(16)12-4-3-5-13(24)17(12)23/h3-6,9,15,18H,2,7-8,10-11H2,1H3,(H,26,27)(H,29,30)/t15-,18-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.80 Baltruschat ChEMBL 2 » 1
5.70 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization