Molecule
ID:100091
General Information
Molecular Formula
C₇H₂BrF₃O
Molecular Mass
238.9893896
Exact Mass
237.92411134
Charge
0
InChI
InChI=1S/C7H2BrF3O/c8-4-1-5(9)3(2-12)6(10)7(4)11/h1-2H
InChIKey
LYPYTFIWASJIRU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(F)cc(c(c1F)F)Br
Isomeric Smiles
O=Cc1c(c(c(cc1F)Br)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8826065
LogD (pH = 7.4)
2.8826065
Log P
2.8826065
Molar Refractivity
40.914
Polarizability
14.827212
Polar Surface Area
17.07
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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