Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80891675

Structure

InChI Key MOSRXMRJDACECK-UHFFFAOYSA-N
Smiles O=CN(CC#C)CC1=CC=CC=C1
InChI
InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O1
Molecular Weight 173.08
AlogP 1.28
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.31
Heavy Atoms 13.0

Cross References

Resources Reference
NORMAN SUSDAT
ChemSpider 29338402.0