Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8071938

Structure

InChI Key QRFCCCIWAVNXSF-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)C(O)(c1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1
InChI
InChI=1S/C31H27N3O/c32-26-17-11-23(12-18-26)31(35,24-13-19-29(20-14-24)33-27-7-3-1-4-8-27)25-15-21-30(22-16-25)34-28-9-5-2-6-10-28/h1-22,33-35H,32H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H27N3O1
Molecular Weight 457.22
AlogP 7.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 70.31
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 68966-33-6
NORMAN SUSDAT
PubChem 111970
ChemSpider 98182.0