Molecule ID: mol25847

SMILES: COc1cc(C(=O)c2cnc(N)nc2N)cc(OC)c1Cl

InChI: InChI=1S/C13H13ClN4O3/c1-20-8-3-6(4-9(21-2)10(8)14)11(19)7-5-17-13(16)18-12(7)15/h3-5H,1-2H3,(H4,15,16,17,18)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.48 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization