Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069010

Structure

InChI Key FOSOJOKQJFZOKV-UHFFFAOYSA-N
Smiles COc1ccc(C=Nc2ccc(CCc3ccc(cc3)N=Cc3ccc(OC)cc3)cc2)cc1
InChI
InChI=1S/C30H28N2O2/c1-33-29-17-9-25(10-18-29)21-31-27-13-5-23(6-14-27)3-4-24-7-15-28(16-8-24)32-22-26-11-19-30(34-2)20-12-26/h5-22H,3-4H2,1-2H3/b31-21+,32-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H28N2O2
Molecular Weight 448.22
AlogP 6.99
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 43.18
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 55290-05-6
NORMAN SUSDAT
PubChem 108329
ChemSpider 97393.0