Molecule

ID:83067

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BNO₃
Molecular Mass
229.03958
Exact Mass
229.09102365
Charge
0
InChI
InChI=1S/C12H12BNO3/c15-13(16)11-6-7-12(14-8-11)17-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2
InChIKey
CUZOGAUUSKBDAO-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(nc1)OCc1ccccc1)O
Isomeric Smiles
n1cc(ccc1OCc1ccccc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.523871
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5499313
LogD (pH = 7.4)
2.5190806
Log P
2.5504
Molar Refractivity
59.8359
Polarizability
24.746233
Polar Surface Area
62.58
Rotatable Bonds
4
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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