Molecule ID: mol8031

SMILES: CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O

InChI: InChI=1S/C16H15N5O3/c1-9(22)7-11-15(24)21(8-10-5-3-2-4-6-10)12-13(18-11)19-16(17)20-14(12)23/h2-6H,7-8H2,1H3,(H3,17,19,20,23)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.04 IUPAC digitized pKa 1 » 0
8.59 IUPAC digitized pKa 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization