Molecule
ID:71030
General Information
Molecular Formula
C₇H₄BrF₃O
Molecular Mass
241.0052696
Exact Mass
239.93976141
Charge
0
InChI
InChI=1S/C7H4BrF3O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H
InChIKey
BWJBVICFLRSNNM-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(Br)cc(c1)C(F)(F)F
Isomeric Smiles
c1(cc(cc(c1)C(F)(F)F)Br)O
Calculated Properties
JChem
Acid pKa
8.43974
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3157861
LogD (pH = 7.4)
3.2786148
Log P
3.3162816
Molar Refractivity
41.6354
Polarizability
15.401238
Polar Surface Area
20.23
Rotatable Bonds
1
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
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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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