Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H475UV3WWH
EPA CompTox DTXSID8044385

Structure

InChI Key ZWKNLRXFUTWSOY-UHFFFAOYSA-N
Smiles N#CC=CC1=CC=CC=C1
InChI
InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1
Molecular Weight 129.06
AlogP 2.22
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1885-38-7
NORMAN SUSDAT
FDA SRS H475UV3WWH