Molecule ID: mol37280

SMILES: C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O

InChI: InChI=1S/C13H20N6O5/c1-7(13(23)24)18-12(22)9(2-8-4-15-6-17-8)19-11(21)5-16-10(20)3-14/h4,6-7,9H,2-3,5,14H2,1H3,(H,15,17)(H,16,20)(H,18,22)(H,19,21)(H,23,24)/t7-,9-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.04 QSARToolbox 2 » 1
6.63 QSARToolbox 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization