Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 37VGQ4N5V2
EPA CompTox DTXSID8068830

Structure

InChI Key MQAQVKBUJPAQIG-UHFFFAOYSA-N
Smiles CCCCCC/C(=CC#N)/C
InChI
InChI=1S/C10H17N/c1-3-4-5-6-7-10(2)8-9-11/h8H,3-7H2,1-2H3/b10-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H17N1
Molecular Weight 151.14
AlogP 3.43
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 23.79
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 53153-66-5
NORMAN SUSDAT
FDA SRS 37VGQ4N5V2
PubChem 40631
ChemSpider 37114.0