Molecule

ID:32827

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(15(16)17)7-8-14(11)18-10-12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3
InChIKey
QPXFEWQLALNXEZ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(ccc1OCc1ccccc1)B(O)O
Isomeric Smiles
c1(cc(c(cc1)OCc1ccccc1)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.895278
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.630726
LogD (pH = 7.4)
3.6173072
Log P
3.6309
Molar Refractivity
66.7205
Polarizability
27.412271
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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