Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068786

Structure

InChI Key CSQPODPWWMOTIY-UHFFFAOYSA-N
Smiles CCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25N1
Molecular Weight 291.2
AlogP 6.13
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 23.79
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 52709-84-9
NORMAN SUSDAT
PubChem 104289
ChemSpider 94149.0