Molecule

ID:10576

General Information
Structure
MolImage
Molecular Formula
C₆H₅BF₂O₂
Molecular Mass
157.9105064
Exact Mass
158.03506624
Charge
0
InChI
InChI=1S/C6H5BF2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
InChIKey
SZYXKFKWFYUOGZ-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1F)F)O
Isomeric Smiles
c1cc(c(c(c1)B(O)O)F)F
Calculated Properties
JChem
Acid pKa
8.0558815
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9176006
LogD (pH = 7.4)
1.8325224
Log P
1.9188
Molar Refractivity
31.0363
Polarizability
13.0365925
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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