Molecule

ID:60198

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey
KCOBIBRGPCFIGF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)[N+](=O)[O-])Br
Isomeric Smiles
c1cc(cc(c1Br)[N+](=O)[O-])OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5243113
LogD (pH = 7.4)
2.5243113
Log P
2.5243113
Molar Refractivity
46.4645
Polarizability
17.760078
Polar Surface Area
52.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation