Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90956224

Structure

InChI Key OVQAJYCAXPHYNV-UHFFFAOYSA-N
Smiles O=C1CCN(CC=2C=CC=CC2)CC1C
InChI
InChI=1/C13H17NO/c1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17NO
Molecular Weight 203.13
AlogP 2.1
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 34737-89-8
NORMAN SUSDAT
PubChem 560965