Molecule ID: mol26039

SMILES: O=C(O)Cn1nnc(-c2ccc(Br)cc2)n1

InChI: InChI=1S/C9H7BrN4O2/c10-7-3-1-6(2-4-7)9-11-13-14(12-9)5-8(15)16/h1-4H,5H2,(H,15,16)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
-4.54 AttenGpKa training set 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization