Molecule ID: mol12257

SMILES: CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O

InChI: InChI=1S/C19H23N5O5/c1-13(25)20-8-17(26)23-16(19(29)21-9-18(27)28)7-15-11-24(12-22-15)10-14-5-3-2-4-6-14/h2-6,11-12,16H,7-10H2,1H3,(H,20,25)(H,21,29)(H,23,26)(H,27,28)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.30 IUPAC digitized pKa 1 » 0
6.37 IUPAC digitized pKa 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization