Molecule

ID:94402

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrFO₂
Molecular Mass
233.0344432
Exact Mass
231.95351965
Charge
0
InChI
InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
InChIKey
JVORYGNKYAXATM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)Br)F
Isomeric Smiles
O(C(=O)c1cc(c(cc1)F)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8881774
LogD (pH = 7.4)
2.8881774
Log P
2.8881774
Molar Refractivity
45.9225
Polarizability
17.495886
Polar Surface Area
26.3
Rotatable Bonds
2
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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