Molecule

ID:12428

General Information
Structure
Molecular Formula
C₈H₅BrFN
Molecular Mass
214.0344032
Exact Mass
212.95893939
Charge
0
InChI
InChI=1S/C8H5BrFN/c9-7-4-6(10)3-5-1-2-11-8(5)7/h1-4,11H
InChIKey
XOMFQRPHXMTJSG-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(Br)c2c(c1)cc[nH]2
Isomeric Smiles
[nH]1ccc2cc(cc(c12)Br)F
Calculated Properties
JChem
Acid pKa
15.601967
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.9834623
LogD (pH = 7.4)
2.9834623
Log P
2.9834623
Molar Refractivity
44.9837
Polarizability
17.98606
Polar Surface Area
15.79
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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