Molecule

ID:6430

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)5-1-2-6(10)7(11)3-5/h1-3H,4H2
InChIKey
BYIVWTZVICGYFS-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(c(c1)F)F
Isomeric Smiles
c1cc(c(cc1C(=O)CBr)F)F
Calculated Properties
JChem
Acid pKa
15.339312
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
16.526451
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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