Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8066844

Structure

InChI Key XYHDHXBLSLSXSR-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI
InChI=1S/C25H21N/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,26H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21N1
Molecular Weight 335.17
AlogP 5.65
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 26.02
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 22948-06-7
NORMAN SUSDAT
PubChem 89914
ChemSpider 81162.0