Molecule ID: mol29844

SMILES: NC(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1

InChI: InChI=1S/C9H14N7O4P/c10-8(11)15-9-12-3-6-7(14-9)16(4-13-6)1-2-20-5-21(17,18)19/h3-4H,1-2,5H2,(H2,17,18,19)(H4,10,11,12,14,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.64 AttenGpKa training set 0 » -1
6.64 AttenGpKa training set 0 » -1
9.80 AttenGpKa training set -2 » -3
9.80 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization