Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9WLX7RT5WF
EPA CompTox DTXSID20186572

Structure

InChI Key AYQJCDBGGILQIZ-UHFFFAOYSA-N
Smiles NCC1=CCCCC1
InChI
InChI=1S/C7H13N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5-6,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13N1
Molecular Weight 111.1
AlogP 1.45
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 32917-19-4
NORMAN SUSDAT
FDA SRS 9WLX7RT5WF
PubChem 118360
ChemSpider 105786.0