Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067209

Structure

InChI Key IZDWRAMQIRMQIA-UHFFFAOYSA-N
Smiles CC(=CCCC(=C)CC#N)C
InChI
InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5H,3-4,6-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N1
Molecular Weight 149.12
AlogP 3.2
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.79
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 26410-85-5
NORMAN SUSDAT
PubChem 117793
ChemSpider 105265.0