Molecule

ID:6985

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
InChIKey
HIMGPQVBNICCGL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)C)Br
Isomeric Smiles
c1(ccc(c(c1)C)Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.195404
LogD (pH = 7.4)
3.195404
Log P
3.195404
Molar Refractivity
45.0425
Polarizability
16.914164
Polar Surface Area
43.14
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