Molecule

ID:97405

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrF₂O
Molecular Mass
235.0255064
Exact Mass
233.94918322
Charge
0
InChI
InChI=1S/C8H5BrF2O/c9-4-8(12)5-1-6(10)3-7(11)2-5/h1-3H,4H2
InChIKey
CJEGSZFRYLCTLK-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(F)cc(c1)F
Isomeric Smiles
O=C(c1cc(cc(c1)F)F)CBr
Calculated Properties
JChem
Acid pKa
15.02578
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5391362
LogD (pH = 7.4)
2.5391362
Log P
2.5391362
Molar Refractivity
44.6303
Polarizability
16.528912
Polar Surface Area
17.07
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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