Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PYY6H17XIV
EPA CompTox DTXSID40955666

Structure

InChI Key KNZAVOVKKCNCEG-YHYXMXQVSA-N
Smiles CNN/N=C1/C(=NC=N1)C(=O)N
InChI
InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2,7,11H,1H3,(H2,6,12)/b10-5-

Physicochemical Descriptors

Property Name Value
Molecular Weight 168.08
AlogP -2.01
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 104.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1232679-46-7
NORMAN SUSDAT
FDA SRS PYY6H17XIV
PubChem 76953