Molecule
ID:98707
General Information
Molecular Formula
C₈H₇BFNO₂
Molecular Mass
178.9560832
Exact Mass
179.05538709
Charge
0
InChI
InChI=1S/C8H7BFNO2/c10-7-2-1-6(9(12)13)8-5(7)3-4-11-8/h1-4,11-13H
InChIKey
BDGDXWCLPYENPN-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c2c1[nH]cc2)F)O
Isomeric Smiles
[nH]1c2c(ccc(c2cc1)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.58461
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.8803446
LogD (pH = 7.4)
1.8533425
Log P
1.8807
Molar Refractivity
41.9064
Polarizability
18.39563
Polar Surface Area
56.25
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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