Molecule

ID:98429

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₃O₂
Molecular Mass
269.0153696
Exact Mass
267.93467603
Charge
0
InChI
InChI=1S/C8H4BrF3O2/c9-6-2-5(8(10,11)12)1-4(3-13)7(6)14/h1-3,14H
InChIKey
NQJNACLLRSZJPJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(cc(c1O)Br)C(F)(F)F
Isomeric Smiles
Oc1c(cc(cc1Br)C(F)(F)F)C=O
Calculated Properties
JChem
Acid pKa
6.9180055
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6626444
LogD (pH = 7.4)
3.0839663
Log P
3.678784
Molar Refractivity
48.2194
Polarizability
17.387142
Polar Surface Area
37.3
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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