Molecule ID: mol4768

SMILES: Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C

InChI: InChI=1S/C10H12N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h15H,3-4H2,1-2H3,(H,13,16,17)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
0.50 IUPAC digitized pKa 1 » 0
0.50 AttenGpKa training set 1 » 0
9.35 IUPAC digitized pKa -1 » -2
9.35 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization