Molecule ID: mol38131

SMILES: NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)n1

InChI: InChI=1S/C18H26N8O3/c19-5-7-21-9-12-2-1-3-14(25-12)18(29)26-15(8-13-10-22-11-24-13)17(28)23-6-4-16(20)27/h1-3,10-11,15,21H,4-9,19H2,(H2,20,27)(H,22,24)(H,23,28)(H,26,29)/t15-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.70 QSARToolbox 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization