Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JG6XSN0Z2I
EPA CompTox DTXSID1040322

Structure

InChI Key AUQAUAIUNJIIEP-UHFFFAOYSA-N
Smiles O=C(Oc1cc(c(c(c1)C)C)C)NC
InChI
InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O2
Molecular Weight 193.11
AlogP 2.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 41.82
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2686-99-9
NORMAN SUSDAT
FDA SRS JG6XSN0Z2I
PubChem 17592
ChemSpider 16632.0