Molecule

ID:22279

General Information
Structure
MolImage
Molecular Formula
C₅H₈BrFO₂
Molecular Mass
199.0182232
Exact Mass
197.96916972
Charge
0
InChI
InChI=1S/C5H8BrFO2/c1-5(2,7)3(6)4(8)9/h3H,1-2H3,(H,8,9)
InChIKey
ZCKLBZQBSTXFHQ-UHFFFAOYSA-N
Canonic Smiles
BrC(C(F)(C)C)C(=O)O
Isomeric Smiles
C(=O)(C(C(C)(C)F)Br)O
Calculated Properties
JChem
Acid pKa
3.1527698
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7119399
LogD (pH = 7.4)
-1.843796
Log P
1.6095911
Molar Refractivity
33.7829
Polarizability
13.389285
Polar Surface Area
37.3
Rotatable Bonds
2
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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