Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90396040

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1
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 14235-81-5
NORMAN SUSDAT
PubChem 3760025
ChemSpider 2989097.0