Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 69T6Q5GXM8
EPA CompTox DTXSID2057738

Structure

InChI Key KQKFQBTWXOGINC-UHFFFAOYSA-N
Smiles OC1(CCNCC1)c1ccccc1
InChI
InChI=1S/C11H15NO/c13-11(6-8-12-9-7-11)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O1
Molecular Weight 177.12
AlogP 1.26
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 32.26
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 40807-61-2
NORMAN SUSDAT
FDA SRS 69T6Q5GXM8
PubChem 96387
ChemSpider 87010.0