Molecule
ID:95302
General Information
Molecular Formula
C₇H₄BrF₃O₂
Molecular Mass
257.0046696
Exact Mass
255.93467603
Charge
0
InChI
InChI=1S/C7H4BrF3O2/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3,12H
InChIKey
YHSCBQZMCFSTGL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1Br)OC(F)(F)F
Isomeric Smiles
Oc1c(cc(cc1)OC(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
8.242884
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8687656
LogD (pH = 7.4)
3.811684
Log P
3.8695447
Molar Refractivity
38.732
Polarizability
16.22825
Polar Surface Area
29.46
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
No Data Available
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Related Proteins
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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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