Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8AQR7QZ410
EPA CompTox DTXSID50234919

Structure

InChI Key LHANIEZCHUJHPB-UHFFFAOYSA-N
Smiles CCCCc1cccnc1c1ccccc1
InChI
InChI=1S/C15H17N/c1-2-3-8-13-11-7-12-16-15(13)14-9-5-4-6-10-14/h4-7,9-12H,2-3,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17N1
Molecular Weight 211.14
AlogP 4.09
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 12.89
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85665-53-8
NORMAN SUSDAT
FDA SRS 8AQR7QZ410
PubChem 3020876
ChemSpider 2287653.0