Molecule ID: mol29821

SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21

InChI: InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.25 AttenGpKa training set 1 » 0
6.35 AttenGpKa training set 1 » 0
8.95 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization