Molecule

ID:97546

General Information
Structure
MolImage
Molecular Formula
C₅H₆Br₂ClF₃O
Molecular Mass
334.3567496
Exact Mass
331.84260115
Charge
0
InChI
InChI=1S/C5H6Br2ClF3O/c6-3(2-12)1-4(8,9)5(7,10)11/h3,12H,1-2H2
InChIKey
ZXCKYRIOJOZVFC-UHFFFAOYSA-N
Canonic Smiles
OCC(CC(C(Br)(F)F)(Cl)F)Br
Isomeric Smiles
ClC(C(F)(Br)F)(F)CC(Br)CO
Calculated Properties
JChem
Acid pKa
14.516909
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1077037
LogD (pH = 7.4)
3.1077037
Log P
3.1077037
Molar Refractivity
47.39
Polarizability
18.55404
Polar Surface Area
20.23
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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