Molecule
ID:94863
General Information
Molecular Formula
C₃H₂BrF₃O₂
Molecular Mass
206.9459896
Exact Mass
205.91902596
Charge
0
InChI
InChI=1S/C3H2BrF3O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)
InChIKey
PPQMRWFTOFYPQO-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(=O)O)(F)F)Br
Isomeric Smiles
OC(=O)C(C(F)Br)(F)F
Calculated Properties
JChem
Acid pKa
1.4983785
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1494026
LogD (pH = 7.4)
-2.2897716
Log P
1.2990677
Molar Refractivity
25.1673
Polarizability
10.12191
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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