Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80402720

Structure

InChI Key JPVNTYZOJCDQBK-UHFFFAOYSA-N
Smiles NCCCOC=C
InChI
InChI=1S/C5H11NO/c1-2-7-5-3-4-6/h2H,1,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H11N1O1
Molecular Weight 101.08
AlogP 0.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 35.25
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 66415-55-2
NORMAN SUSDAT
PubChem 4386396
ChemSpider 3588148.0