Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4072607

Structure

InChI Key MEJVRNGBUURVPB-UHFFFAOYSA-N
Smiles CCCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(Br)cc(cc1C#N)[N+](=O)[O-]
InChI
InChI=1S/C22H24BrN5O4/c1-4-5-8-27(9-10-32-16(3)29)18-6-7-21(15(2)11-18)25-26-22-17(14-24)12-19(28(30)31)13-20(22)23/h6-7,11-13H,4-5,8-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24Br1N5O4
Molecular Weight 501.1
AlogP 6.12
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 121.19
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 72828-63-8
NORMAN SUSDAT
PubChem 166303
ChemSpider 145594.0