Molecule ID: mol26278

SMILES: O=c1nc(N2CCCC2)c2ccccc2[nH]1

InChI: InChI=1S/C12H13N3O/c16-12-13-10-6-2-1-5-9(10)11(14-12)15-7-3-4-8-15/h1-2,5-6H,3-4,7-8H2,(H,13,14,16)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization