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

Structure

InChI Key ZXFVKFUXKFPUQJ-UHFFFAOYSA-N
Smiles Cc1cc(Br)cc(c1N)[N+]([O-])=O
InChI
InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1N2O2
Molecular Weight 229.97
AlogP 2.25
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 69.16
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 77811-44-0
NORMAN SUSDAT