Molecule ID: mol1606

SMILES: CC(C)(C)c1nc(N)ncc1Br

InChI: InChI=1S/C8H12BrN3/c1-8(2,3)6-5(9)4-11-7(10)12-6/h4H,1-3H3,(H2,10,11,12)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.88 IUPAC digitized pKa 1 » 0
2.88 Hunt 1 » 0
2.88 OCHEM 1 » 0
2.88 QSARToolbox 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization