Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7KN7F4X49E
EPA CompTox DTXSID9048439

Structure

InChI Key RIWRFSMVIUAEBX-UHFFFAOYSA-N
Smiles CNCc1ccccc1
InChI
InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1
Molecular Weight 121.09
AlogP 1.41
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.03
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 103-67-3
NORMAN SUSDAT
FDA SRS 7KN7F4X49E
PubChem 7669
ChemSpider 7386.0