Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10455608

Structure

InChI Key DFQSBKNRMOWBLN-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)N(c1ccc(C)cc1)c1ccc2-c3ccccc3C(C)(C)c2c1
InChI
InChI=1S/C29H27N/c1-20-9-13-22(14-10-20)30(23-15-11-21(2)12-16-23)24-17-18-26-25-7-5-6-8-27(25)29(3,4)28(26)19-24/h5-19H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27N1
Molecular Weight 389.21
AlogP 8.08
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 3.24
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 132571-92-7
NORMAN SUSDAT
PubChem 11111910
ChemSpider 9287044.0