Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10936760

Structure

InChI Key BVFZTXFCZAXSHN-UHFFFAOYSA-N
Smiles Br.OC1=CC=C(C=C1O)CN
InChI
InChI=1/C7H9NO2.BrH/c8-4-5-1-2-6(9)7(10)3-5;/h1-3,9-10H,4,8H2;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9NO2
Molecular Weight 218.99
AlogP 1.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 66.48
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 16290-26-9
NORMAN SUSDAT
PubChem 91623