Molecule
ID:115207
General Information
Molecular Formula
C₁₄H₁₄BNO₂
Molecular Mass
239.07746
Exact Mass
239.11175909
Charge
0
InChI
InChI=1S/C14H14BNO2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15(17)18)7-8-14(12)16/h3-9,17-18H,2H2,1H3
InChIKey
JUBKLYCRFZTXBA-UHFFFAOYSA-N
Canonic Smiles
CCn1c2ccc(cc2c2c1cccc2)B(O)O
Isomeric Smiles
n1(c2c(c3c1cccc3)cc(B(O)O)cc2)CC
Calculated Properties
JChem
Acid pKa
8.724441
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4245424
LogD (pH = 7.4)
3.404804
Log P
3.4248
Molar Refractivity
67.663
Polarizability
29.971117
Polar Surface Area
45.39
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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