Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70233666

Structure

InChI Key YDSONSCALKQCLG-UHFFFAOYSA-N
Smiles CCCCc1cccc2c1nccc2
InChI
InChI=1S/C13H15N/c1-2-3-6-11-7-4-8-12-9-5-10-14-13(11)12/h4-5,7-10H,2-3,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15N1
Molecular Weight 185.12
AlogP 3.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 12.89
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 84682-14-4
NORMAN SUSDAT
PubChem 3020035
ChemSpider 2287052.0