Molecule

ID:95180

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrF₆O
Molecular Mass
335.0405192
Exact Mass
333.9427961
Charge
0
InChI
InChI=1S/C10H5BrF6O/c11-4-7(18)8-5(9(12,13)14)2-1-3-6(8)10(15,16)17/h1-3H,4H2
InChIKey
IBTFDDRKECYJAY-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
FC(c1c(c(ccc1)C(F)(F)F)C(=O)CBr)(F)F
Calculated Properties
JChem
Acid pKa
14.445565
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.0094295
LogD (pH = 7.4)
4.0094295
Log P
4.0094295
Molar Refractivity
56.1449
Polarizability
20.078661
Polar Surface Area
17.07
Rotatable Bonds
4
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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