Molecule ID: mol20226

SMILES: COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl

InChI: InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/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
5.80 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization