Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UNE5XB7QKP
EPA CompTox DTXSID4059590

Structure

InChI Key IIPRUQZTMZETSL-UHFFFAOYSA-N
Smiles CNc1ccc(Br)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C15H10BrNO2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10Br1N1O2
Molecular Weight 314.99
AlogP 3.27
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.17
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 128-93-8
NORMAN SUSDAT
FDA SRS UNE5XB7QKP
PubChem 31418
ChemSpider 29148.0