Molecule

ID:68073

General Information
Structure
Molecular Formula
C₆H₄BrNO₃
Molecular Mass
218.00486
Exact Mass
216.93745499
Charge
0
InChI
InChI=1S/C6H4BrNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
InChIKey
CUTFAPGINUFNQM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])O
Isomeric Smiles
c1(c(cc(cc1)Br)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
6.186985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2980363
LogD (pH = 7.4)
1.2003952
Log P
2.3784173
Molar Refractivity
41.9822
Polarizability
15.911321
Polar Surface Area
63.37
Rotatable Bonds
1
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