Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00886220

Structure

InChI Key YTXPODSLSFRTBJ-UHFFFAOYSA-N
Smiles N#CC=1C=CC(=CC1)C2=CC=C(C=C2)CCCCCCCCCCCC
InChI
InChI=1/C25H33N/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-17-24(18-14-22)25-19-15-23(21-26)16-20-25/h13-20H,2-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33N
Molecular Weight 347.26
AlogP 7.69
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 23.79
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 57125-49-2
NORMAN SUSDAT
PubChem 92673