Molecule
ID:98069
General Information
Molecular Formula
C₅H₄BClFNO₂
Molecular Mass
175.3531632
Exact Mass
175.00076467
Charge
0
InChI
InChI=1S/C5H4BClFNO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2,10-11H
InChIKey
ZXGCWGYBIXCFMP-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccnc(c1F)Cl)O
Isomeric Smiles
n1c(c(c(cc1)B(O)O)F)Cl
Calculated Properties
JChem
Acid pKa
7.9377203
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3545264
LogD (pH = 7.4)
1.245993
Log P
1.3561
Molar Refractivity
34.5291
Polarizability
14.456667
Polar Surface Area
53.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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