Molecule ID: mol29687

SMILES: O=c1[nH]ncc(NCCN2CCOCC2)c1Cl

InChI: InChI=1S/C10H15ClN4O2/c11-9-8(7-13-14-10(9)16)12-1-2-15-3-5-17-6-4-15/h7H,1-6H2,(H2,12,14,16)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization