Molecule

ID:32825

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BO₃
Molecular Mass
242.0781
Exact Mass
242.11142474
Charge
0
InChI
InChI=1S/C14H15BO3/c1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3
InChIKey
VCDFDGOVNBMYRW-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1C)OCc1ccccc1)O
Isomeric Smiles
c1(c(cc(cc1)OCc1ccccc1)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.944067
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6307447
LogD (pH = 7.4)
3.6187313
Log P
3.6309
Molar Refractivity
66.7205
Polarizability
27.412123
Polar Surface Area
49.69
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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