Molecule ID: mol29894

SMILES: Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O

InChI: InChI=1S/C14H17N5O5/c1-18-13(23)11-12(17-14(18)15-3-2-4-20)19(7-16-11)10-5-8(22)9(6-21)24-10/h2-4,7-10,21-22H,5-6H2,1H3,(H,15,17)/b3-2+/t8-,9+,10+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization