Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069591

Structure

InChI Key VQODCFCSVNXBEE-UHFFFAOYSA-N
Smiles CCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C31H27NO2/c1-2-3-4-5-23-6-10-25(11-7-23)27-14-16-29(17-15-27)31(33)34-30-20-18-28(19-21-30)26-12-8-24(22-32)9-13-26/h6-21H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H27N1O2
Molecular Weight 445.2
AlogP 7.84
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 50.09
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 62622-42-8
NORMAN SUSDAT
PubChem 112879
ChemSpider 7943.0