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

Structure

InChI Key HECJMTPEVWQFCY-UHFFFAOYSA-N
Smiles Brc1ccc2[nH]c(=O)sc2c1
InChI
InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br1N1O1S1
Molecular Weight 228.92
AlogP 2.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 62266-82-4
NORMAN SUSDAT
PubChem 188444
ChemSpider 163781.0