Molecule ID: mol29824

SMILES: O/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3

InChI: InChI=1S/C13H12BrNO3/c14-9-5-11-12(8(6-15-17)13(9)16)7-3-1-2-4-10(7)18-11/h5-6,16-17H,1-4H2/b15-6+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.33 AttenGpKa training set 0 » -1
11.46 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization