Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TW5D978CY5
EPA CompTox DTXSID70184866

Structure

InChI Key DGCUISYKMONQDH-UHFFFAOYSA-N
Smiles CC(C)N(C#N)C(C)C
InChI
InChI=1S/C7H14N2/c1-6(2)9(5-8)7(3)4/h6-7H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14N2
Molecular Weight 126.12
AlogP 1.59
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 27.03
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 3085-76-5
NORMAN SUSDAT
FDA SRS TW5D978CY5
PubChem 76520
ChemSpider 68989.0