Molecule

ID:100755

General Information
Structure
MolImage
Molecular Formula
C₆H₅BClFO₂
Molecular Mass
174.3651032
Exact Mass
174.0055157
Charge
0
InChI
InChI=1S/C6H5BClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
InChIKey
SUYRGLRWMPEARP-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1F)Cl)O
Isomeric Smiles
Fc1c(cccc1Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.113963
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2962506
LogD (pH = 7.4)
2.220937
Log P
2.2973
Molar Refractivity
35.6247
Polarizability
15.20631
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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