Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00234641

Structure

InChI Key XBAQBQBQYUPROQ-UHFFFAOYSA-N
Smiles CCc1c(N)ccc(Cc2c(N)cccc2)c1
InChI
InChI=1S/C15H18N2/c1-2-12-9-11(7-8-15(12)17)10-13-5-3-4-6-14(13)16/h3-9H,2,10,16-17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18N2
Molecular Weight 226.15
AlogP 3.0
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 52.04
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 85423-04-7
NORMAN SUSDAT
PubChem 3020722
ChemSpider 2287537.0