Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30886814

Structure

InChI Key NJHNAANHFUISPQ-UHFFFAOYSA-N
Smiles CC1C=C(C)CCC1C#N
InChI
InChI=1S/C9H13N/c1-7-3-4-9(6-10)8(2)5-7/h5,8-9H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1
Molecular Weight 135.1
AlogP 2.5
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 66848-41-7
NORMAN SUSDAT
PubChem 106698
ChemSpider 96034.0