Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PR583C9AB2
EPA CompTox DTXSID90234392

Structure

InChI Key GCQCIPNRUROCBG-UHFFFAOYSA-N
Smiles o1c(cnc1c1ccccc1)c1ccc(cc1)c1ccccc1
InChI
InChI=1S/C21H15NO/c1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-22-21(23-20)19-9-5-2-6-10-19/h1-15H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15N1O1
Molecular Weight 297.12
AlogP 5.68
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.03
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 852-36-8
NORMAN SUSDAT
FDA SRS PR583C9AB2
PubChem 70064
ChemSpider 63253.0