Molecule ID: mol20418

SMILES: O=C(NCCc1ccccn1)C1=CCCC1C(=O)N1CCCC1

InChI: InChI=1S/C18H23N3O2/c22-17(20-11-9-14-6-1-2-10-19-14)15-7-5-8-16(15)18(23)21-12-3-4-13-21/h1-2,6-7,10,16H,3-5,8-9,11-13H2,(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