Molecule ID: SM18

SMILES: O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1

InChI: InChI=1S/C21H16F2N4O2S/c22-15-6-5-12(10-16(15)23)9-13-11-24-21(30-13)27-19(28)8-7-18-25-17-4-2-1-3-14(17)20(29)26-18/h1-6,10-11H,7-9H2,(H,24,27,28)(H,25,26,29)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.15 SAMPL6 1 » 0
9.58 SAMPL6 0 » -1
11.02 SAMPL6 -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization