Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20179909

Structure

InChI Key LPRMANDJSIXLBP-UHFFFAOYSA-N
Smiles CC(C)(CO)CCC#N
InChI
InChI=1S/C7H13NO/c1-7(2,6-9)4-3-5-8/h9H,3-4,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13N1O1
Molecular Weight 127.1
AlogP 1.31
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 44.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 25252-68-0
NORMAN SUSDAT
PubChem 91357
ChemSpider 81751.0