Molecule

ID:32869

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁BO₃
Molecular Mass
236.11504
Exact Mass
236.15837493
Charge
0
InChI
InChI=1S/C13H21BO3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10,15-16H,2-6,11H2,1H3
InChIKey
UHRONCCLURKEKO-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCOc1ccc(cc1)B(O)O
Isomeric Smiles
c1(ccc(cc1)OCCCCCCC)B(O)O
Calculated Properties
JChem
Acid pKa
8.879171
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7832196
LogD (pH = 7.4)
3.7693017
Log P
3.7834
Molar Refractivity
64.7433
Polarizability
27.101778
Polar Surface Area
49.69
Rotatable Bonds
8
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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