Molecule

ID:6888

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrFO₂
Molecular Mass
219.0078632
Exact Mass
217.93786959
Charge
0
InChI
InChI=1S/C7H4BrFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
InChIKey
MDAZJVAIZVUWDE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)cccc1Br
Isomeric Smiles
c1ccc(c(c1F)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
2.4723105
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.366909
LogD (pH = 7.4)
-0.9701669
Log P
2.5422833
Molar Refractivity
41.1534
Polarizability
15.500201
Polar Surface Area
37.3
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
No Data Available
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Molecule Details
References
Bioactivity
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