Molecule

ID:98531

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃O
Molecular Mass
253.0159696
Exact Mass
251.93976141
Charge
0
InChI
InChI=1S/C8H4BrF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H
InChIKey
JPNOSHZBKVMMSB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)C(F)(F)F)Br
Isomeric Smiles
O=Cc1cc(c(cc1)Br)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3323493
LogD (pH = 7.4)
3.3323493
Log P
3.3323493
Molar Refractivity
46.2385
Polarizability
16.635939
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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