Molecule

ID:93691

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BFO₂
Molecular Mass
222.0636432
Exact Mass
222.12273837
Charge
0
InChI
InChI=1S/C12H16BFO2/c1-9-8-12(2,3)16-13(15-9)10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3
InChIKey
ARFOLXGRXVAHCE-UHFFFAOYSA-N
Canonic Smiles
CC1OB(OC(C1)(C)C)c1ccc(cc1)F
Isomeric Smiles
Fc1ccc(cc1)B1OC(CC(O1)(C)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0138
LogD (pH = 7.4)
4.0138
Log P
4.0138
Molar Refractivity
56.1567
Polarizability
23.651518
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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