Molecule

ID:100335

General Information
Structure
MolImage
Molecular Formula
C₇H₉BBrF₄N
Molecular Mass
273.8616728
Exact Mass
272.99475457
Charge
0
InChI
InChI=1S/C7H9BrN.BF4/c1-2-9-6-4-3-5-7(9)8;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1
InChIKey
YJDXVQLBIAJTHP-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.CC[n+]1ccccc1Br
Isomeric Smiles
[n+]1(ccccc1Br)CC.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
-2.3618789
LogD (pH = 7.4)
-2.3618789
Log P
-2.3618789
Molar Refractivity
42.2099
Polarizability
16.219984
Polar Surface Area
3.88
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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