Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40969521

Structure

InChI Key OUTDGRREBULAEH-UHFFFAOYSA-N
Smiles O=C1C=C(N)CC(C)C1
InChI
InChI=1/C7H11NO/c1-5-2-6(8)4-7(9)3-5/h4-5H,2-3,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11NO
Molecular Weight 125.08
AlogP 0.83
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 43.09
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 54398-84-4
NORMAN SUSDAT
PubChem 3016877