Molecule

ID:77150

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BO₃
Molecular Mass
242.0781
Exact Mass
242.11142474
Charge
0
InChI
InChI=1S/C14H15BO3/c1-11-2-4-12(5-3-11)10-18-14-8-6-13(7-9-14)15(16)17/h2-9,16-17H,10H2,1H3
InChIKey
VDNJTMREUYRXMT-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)COc1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)OCc1ccc(cc1)C)(O)O
Calculated Properties
JChem
Acid pKa
8.87567
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6307182
LogD (pH = 7.4)
3.6166894
Log P
3.6309
Molar Refractivity
66.7205
Polarizability
27.411074
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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