Molecule

ID:32844

General Information
Structure
MolImage
Molecular Formula
C₆H₅BClFO₂
Molecular Mass
174.3651032
Exact Mass
174.0055157
Charge
0
InChI
InChI=1S/C6H5BClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
InChIKey
CMJQIHGBUKZEHP-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)F)Cl)O
Isomeric Smiles
c1(cc(c(cc1)Cl)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.598789
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.296956
LogD (pH = 7.4)
2.270796
Log P
2.2973
Molar Refractivity
35.6247
Polarizability
15.209695
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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