Molecule

ID:97830

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrF₂O₂
Molecular Mass
251.0249064
Exact Mass
249.94409784
Charge
0
InChI
InChI=1S/C8H5BrF2O2/c9-3-7(12)5-1-4(10)2-6(11)8(5)13/h1-2,13H,3H2
InChIKey
DWXNXPSJQRPAAA-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(F)cc(c1O)F
Isomeric Smiles
Oc1c(cc(cc1F)F)C(=O)CBr
Calculated Properties
JChem
Acid pKa
8.870006
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8853874
LogD (pH = 7.4)
2.871234
Log P
2.885571
Molar Refractivity
46.6112
Polarizability
17.264383
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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