Molecule

ID:91488

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁BO₂
Molecular Mass
220.11564
Exact Mass
220.16346031
Charge
0
InChI
InChI=1S/C13H21BO2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11,15-16H,2-7H2,1H3
InChIKey
RFBUNLZEBLXJKX-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCc1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)CCCCCCC)(O)O
Calculated Properties
JChem
Acid pKa
8.848772
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.4846067
LogD (pH = 7.4)
4.469697
Log P
4.4848
Molar Refractivity
63.2507
Polarizability
26.36852
Polar Surface Area
40.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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