Molecule ID: mol25658

SMILES: COc1cc(C2NNC(=S)N2c2ccccc2)cc(OC)c1OC

InChI: InChI=1S/C17H19N3O3S/c1-21-13-9-11(10-14(22-2)15(13)23-3)16-18-19-17(24)20(16)12-7-5-4-6-8-12/h4-10,16,18H,1-3H3,(H,19,24)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
-5.64 AttenGpKa training set 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization