Molecule

ID:97870

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrF₂O
Molecular Mass
223.0148064
Exact Mass
221.94918322
Charge
0
InChI
InChI=1S/C7H5BrF2O/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2,11H,3H2
InChIKey
PXNMZIPQCOVDEU-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(F)c(cc1Br)F
Isomeric Smiles
OCc1c(cc(c(c1)F)F)Br
Calculated Properties
JChem
Acid pKa
14.583211
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2600524
LogD (pH = 7.4)
2.2600524
Log P
2.2600524
Molar Refractivity
40.9295
Polarizability
15.369081
Polar Surface Area
20.23
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
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Molecule Details
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References
Bioactivity
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