Molecule

ID:32840

General Information
Structure
MolImage
Molecular Formula
C₆H₅BClFO₂
Molecular Mass
174.3651032
Exact Mass
174.0055157
Charge
0
InChI
InChI=1S/C6H5BClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
InChIKey
YBNDRTRLXPEWKQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)F)B(O)O
Isomeric Smiles
c1(c(cc(cc1)Cl)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.1770525
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2963924
LogD (pH = 7.4)
2.230514
Log P
2.2973
Molar Refractivity
35.6247
Polarizability
15.190291
Polar Surface Area
40.46
Rotatable Bonds
1
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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