Molecule

ID:99415

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BFNO₂
Molecular Mass
237.0782832
Exact Mass
237.13363741
Charge
0
InChI
InChI=1S/C12H17BFNO2/c1-8-6-7-9(10(14)15-8)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
InChIKey
ZWZCQNDLGZWCQG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)F)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccc(nc2F)C)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3558
LogD (pH = 7.4)
3.3558
Log P
3.3558
Molar Refractivity
59.3788
Polarizability
24.539946
Polar Surface Area
31.35
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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