Molecule

ID:96939

General Information
Structure
MolImage
Molecular Formula
C₅H₄BClFNO₂
Molecular Mass
175.3531632
Exact Mass
175.00076467
Charge
0
InChI
InChI=1S/C5H4BClFNO2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2,10-11H
InChIKey
NWEKVQKALFWZHQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1cnc(c(c1)F)Cl)O
Isomeric Smiles
n1c(c(cc(c1)B(O)O)F)Cl
Calculated Properties
JChem
Acid pKa
8.269332
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.355366
LogD (pH = 7.4)
1.3013377
Log P
1.3561
Molar Refractivity
34.5291
Polarizability
14.459361
Polar Surface Area
53.35
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
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Molecule Details
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References
Bioactivity
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