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

Structure

InChI Key QVNYNHCNNGKULA-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Br)ccc1N
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Br1N1O2
Molecular Weight 228.97
AlogP 1.82
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.32
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 52727-57-8
NORMAN SUSDAT