Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key FSJOLBAFVKSQQJ-UHFFFAOYSA-N
Smiles CCn1nccc1N
InChI
InChI=1S/C5H9N3/c1-2-8-5(6)3-4-7-8/h3-4H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9N3
Molecular Weight 111.08
AlogP 0.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 43.84
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 3528-58-3
NORMAN SUSDAT