Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30235025

Structure

InChI Key NWRQVEZZBZNXIK-UHFFFAOYSA-N
Smiles BrCc1c(c(nn1c1ccccc1)c1ccccc1)c1ccccc1
InChI
InChI=1S/C22H17BrN2/c23-16-20-21(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)24-25(20)19-14-8-3-9-15-19/h1-15H,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17Br1N2
Molecular Weight 388.06
AlogP 6.1
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 17.82
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 85720-74-7
NORMAN SUSDAT
PubChem 3020924
ChemSpider 2287693.0