Molecule ID: mol20417

SMILES: O=C(NCCc1cccnc1)C1=CCCC1C(=O)N1CCCC1

InChI: InChI=1S/C18H23N3O2/c22-17(20-10-8-14-5-4-9-19-13-14)15-6-3-7-16(15)18(23)21-11-1-2-12-21/h4-6,9,13,16H,1-3,7-8,10-12H2,(H,20,22)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.40 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization