Molecule

ID:88084

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BO₄
Molecular Mass
208.01882
Exact Mass
208.0906893
Charge
0
InChI
InChI=1S/C10H13BO4/c1-10(14-5-6-15-10)8-3-2-4-9(7-8)11(12)13/h2-4,7,12-13H,5-6H2,1H3
InChIKey
NSDRSKQWUQJUAE-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)C1(C)OCCO1)O
Isomeric Smiles
B(c1cc(ccc1)C1(OCCO1)C)(O)O
Calculated Properties
JChem
Acid pKa
8.697723
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9987261
LogD (pH = 7.4)
1.9777664
Log P
1.999
Molar Refractivity
51.0045
Polarizability
21.55772
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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