Molecule

ID:94975

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrF₃O₂
Molecular Mass
257.0046696
Exact Mass
255.93467603
Charge
0
InChI
InChI=1S/C7H4BrF3O2/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3,12H
InChIKey
GVPNWQKCKBFPBG-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)Br)OC(F)(F)F
Isomeric Smiles
Oc1cc(c(cc1)OC(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
8.999776
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8694081
LogD (pH = 7.4)
3.8588305
Log P
3.8695447
Molar Refractivity
38.732
Polarizability
16.22827
Polar Surface Area
29.46
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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