Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070116

Structure

InChI Key CDYOIEJXFJYWAF-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(NC(=O)COc2ccccc2)c(cc1)N=Nc1c(Br)cc(c2c1cns2)[N+](=O)[O-]
InChI
InChI=1S/C25H23BrN6O4S/c1-3-31(4-2)16-10-11-20(21(12-16)28-23(33)15-36-17-8-6-5-7-9-17)29-30-24-18-14-27-37-25(18)22(32(34)35)13-19(24)26/h5-14H,3-4,15H2,1-2H3,(H,28,33)/b30-29+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23Br1N6O4S1
Molecular Weight 582.07
AlogP 7.9
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 125.81
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 64611-94-5
NORMAN SUSDAT
PubChem 116642
ChemSpider 104274.0