Molecule

ID:32868

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BFO₂
Molecular Mass
222.0636432
Exact Mass
222.12273837
Charge
0
InChI
InChI=1S/C12H16BFO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3
InChIKey
SBWKQMCGTSWDPE-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc(cc1)F
Isomeric Smiles
c1(ccc(cc1)F)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0399
LogD (pH = 7.4)
4.0399
Log P
4.0399
Molar Refractivity
55.9295
Polarizability
23.651464
Polar Surface Area
18.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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