Molecule

ID:6887

General Information
Structure
Molecular Formula
C₇H₄BrFO₂
Molecular Mass
219.0078632
Exact Mass
217.93786959
Charge
0
InChI
InChI=1S/C7H4BrFO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey
OQBMJMJZMDBQSM-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)C(=O)O)Br
Isomeric Smiles
c1(C(=O)O)c(ccc(c1)F)Br
Calculated Properties
JChem
Acid pKa
2.9308903
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.017153649
LogD (pH = 7.4)
-0.9399592
Log P
2.5422833
Molar Refractivity
41.1534
Polarizability
15.498839
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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