Molecule

ID:32576

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BO₄
Molecular Mass
208.01882
Exact Mass
208.0906893
Charge
0
InChI
InChI=1S/C10H13BO4/c1-10(14-6-7-15-10)8-4-2-3-5-9(8)11(12)13/h2-5,12-13H,6-7H2,1H3
InChIKey
LQXLVSDIQAVYOM-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccccc1C1(C)OCCO1)O
Isomeric Smiles
c1(c(cccc1)C1(OCCO1)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.526327
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9985937
LogD (pH = 7.4)
1.9678521
Log P
1.999
Molar Refractivity
51.0045
Polarizability
21.558462
Polar Surface Area
58.92
Rotatable Bonds
2
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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