Molecule

ID:44893

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BBrClNO₂
Molecular Mass
318.40236
Exact Mass
316.99894877
Charge
0
InChI
InChI=1S/C11H14BBrClNO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-8(13)15-9(7)14/h5-6H,1-4H3
InChIKey
OLYSTLGBIZPJTL-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc(nc1Cl)Br
Isomeric Smiles
c1c(nc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.6665
LogD (pH = 7.4)
4.6665
Log P
4.6665
Molar Refractivity
67.8873
Polarizability
27.958927
Polar Surface Area
31.35
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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