Molecule

ID:70554

General Information
Structure
Molecular Formula
C₁₂H₈BrF
Molecular Mass
251.0943232
Exact Mass
249.97934048
Charge
0
InChI
InChI=1S/C12H8BrF/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H
InChIKey
HTRNHWBOBYFTQF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)c1ccccc1
Isomeric Smiles
c1(c(cc(cc1)Br)F)c1ccccc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.5319257
LogD (pH = 7.4)
4.5319257
Log P
4.5319257
Molar Refractivity
59.0334
Polarizability
23.60853
Polar Surface Area
0.0
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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