Molecule ID: mol8080

SMILES: CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2n(C)c1=O

InChI: InChI=1S/C13H17N5O4/c1-5-21-12(20)8-11(19)18(4)9-7(15-8)10(22-6(2)3)17-13(14)16-9/h6H,5H2,1-4H3,(H2,14,16,17)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
-0.46 IUPAC digitized pKa 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization