Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XM964JGG3K
EPA CompTox DTXSID00970774

Structure

InChI Key ORBFAMHUKZLWSD-UHFFFAOYSA-N
Smiles O=C(OCC)C=1C=CC=CC1N(C)C
InChI
InChI=1/C11H15NO2/c1-4-14-11(13)9-7-5-6-8-10(9)12(2)3/h5-8H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15NO2
Molecular Weight 193.11
AlogP 1.93
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 29.54
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 55426-74-9
NORMAN SUSDAT
FDA SRS XM964JGG3K
PubChem 596366