Molecule

ID:10041

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BO₄
Molecular Mass
208.01882
Exact Mass
208.0906893
Charge
0
InChI
InChI=1S/C10H13BO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-7,13-14H,1-2H3
InChIKey
HXVODQWMURGQMP-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1cccc(c1)B(O)O)C
Isomeric Smiles
c1(cc(ccc1)C(=O)OC(C)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.573429
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5426354
LogD (pH = 7.4)
2.514953
Log P
2.543
Molar Refractivity
51.7962
Polarizability
21.645933
Polar Surface Area
66.76
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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