Molecule

ID:77570

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BO₃
Molecular Mass
194.0353
Exact Mass
194.11142474
Charge
0
InChI
InChI=1S/C10H15BO3/c1-10(2,3)14-9-6-4-8(5-7-9)11(12)13/h4-7,12-13H,1-3H3
InChIKey
OKHCKPPOCZWHRN-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)OC(C)(C)C)O
Isomeric Smiles
B(c1ccc(cc1)OC(C)(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.875023
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.220718
LogD (pH = 7.4)
2.2066686
Log P
2.2209
Molar Refractivity
50.8723
Polarizability
21.572592
Polar Surface Area
49.69
Rotatable Bonds
3
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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