Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4068799

Structure

InChI Key CNBMPLAEVDUBAN-UHFFFAOYSA-N
Smiles Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)C(=O)Nc1c(Br)cc2C(=O)c3c(cccc3)C(=O)c2c1
InChI
InChI=1S/C29H15BrN2O5/c30-21-11-19-20(27(35)14-6-2-1-5-13(14)26(19)34)12-22(21)32-29(37)18-10-9-17-23(24(18)31)28(36)16-8-4-3-7-15(16)25(17)33/h1-12H,31H2,(H,32,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H15Br1N2O5
Molecular Weight 550.02
AlogP 5.22
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 126.89
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 52740-90-6
NORMAN SUSDAT
PubChem 104308
ChemSpider 94168.0