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

Structure

InChI Key HWVHXMMUTPERMI-UHFFFAOYSA-N
Smiles COc1cc(ccc1N)C2=CCCCC2
InChI
InChI=1S/C13H17NO/c1-15-13-9-11(7-8-12(13)14)10-5-3-2-4-6-10/h5,7-9H,2-4,6,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N1O1
Molecular Weight 203.13
AlogP 3.23
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 35.25
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 83732-63-2
NORMAN SUSDAT