Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9072529

Structure

InChI Key JUKWUVUJUABESO-UHFFFAOYSA-N
Smiles C(Cc1ncccc1)OCc1ccccc1
InChI
InChI=1S/C14H15NO/c1-2-6-13(7-3-1)12-16-11-9-14-8-4-5-10-15-14/h1-8,10H,9,11-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15N1O1
Molecular Weight 213.12
AlogP 2.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 22.12
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 72187-39-4
NORMAN SUSDAT
PubChem 95767
ChemSpider 86450.0