Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DU8GFZ5KGE
EPA CompTox DTXSID30885746

Structure

InChI Key NNKQLUVBPJEUOR-UHFFFAOYSA-N
Smiles C#CC1=CC=CC(N)=C1
InChI
InChI=1/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N
Molecular Weight 117.06
AlogP 1.25
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 54060-30-9
NORMAN SUSDAT
FDA SRS DU8GFZ5KGE
PubChem 104682