Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P8Y2KM9RVY
EPA CompTox DTXSID10884313

Structure

InChI Key OIPHWUPMXHQWLR-UHFFFAOYSA-N
Smiles N#CCC=1C=NC=CC1
InChI
InChI=1/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2
Molecular Weight 118.05
AlogP 1.15
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 36.68
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 6443-85-2
NORMAN SUSDAT
FDA SRS P8Y2KM9RVY
PubChem 80923