Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20885331

Structure

InChI Key QZXAEJGHNXJTSE-UHFFFAOYSA-N
Smiles O=C1OC=2C=C(NCC)C(=CC2C(=C1)C)C
InChI
InChI=1/C13H15NO2/c1-4-14-11-7-12-10(5-9(11)3)8(2)6-13(15)16-12/h5-7,14H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15NO2
Molecular Weight 217.11
AlogP 2.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 42.24
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 26078-25-1
NORMAN SUSDAT
PubChem 96929