Molecule ID: mol21056

SMILES: O=C(/C=N\O)Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1

InChI: InChI=1S/C18H20N6O4/c25-17(11-19-27)21-15-5-3-9-23(13-15)7-1-2-8-24-10-4-6-16(14-24)22-18(26)12-20-28/h3-6,9-14H,1-2,7-8H2,(H2-2,21,22,25,26,27,28)/p+2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.16 OCHEM 2 » 1
8.16 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization