Molecule

ID:6986

General Information
Structure
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
InChIKey
XFZFJQHXWJIBQV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)Br)C
Isomeric Smiles
c1c(cc(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
16.914331
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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