Molecule ID: mol415

SMILES: CN(C)CCC(c1ccc(Br)cc1)c1ccccn1

InChI: InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.97 AttenGpKa training set 2 » 1
9.50 AttenGpKa training set 1 » 0
10.10 OCHEM 1 » 0
10.10 Settimo 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization