Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0070285

Structure

InChI Key SBSBBPZTTALABX-UHFFFAOYSA-N
Smiles Nc1ccc(O)c2c1C(=O)c1c(c(O)cc(Br)c1N)C2=O
InChI
InChI=1S/C14H9BrN2O4/c15-4-3-7(19)10-11(12(4)17)13(20)8-5(16)1-2-6(18)9(8)14(10)21/h1-3,18-19H,16-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9Br1N2O4
Molecular Weight 347.97
AlogP 1.8
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Polar Surface Area 126.64
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 65235-63-4
NORMAN SUSDAT
PubChem 47560
ChemSpider 43269.0