Molecule

ID:32722

General Information
Structure
MolImage
Molecular Formula
C₇H₅BBrFO₃
Molecular Mass
246.8262032
Exact Mass
245.94991464
Charge
0
InChI
InChI=1S/C7H5BBrFO3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-3,12-13H
InChIKey
OYJQHXWCSHEDMD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1F)B(O)O)Br
Isomeric Smiles
c1(c(c(ccc1Br)C=O)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.8380704
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2446215
LogD (pH = 7.4)
2.1120615
Log P
2.2466
Molar Refractivity
45.0267
Polarizability
18.227676
Polar Surface Area
57.53
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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