Molecule

ID:32875

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BO₃
Molecular Mass
194.0353
Exact Mass
194.11142474
Charge
0
InChI
InChI=1S/C10H15BO3/c1-7(2)14-10-5-4-9(11(12)13)6-8(10)3/h4-7,12-13H,1-3H3
InChIKey
XRGBZDZYYQVOJZ-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1C)B(O)O)C
Isomeric Smiles
c1(cc(c(cc1)OC(C)C)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.896801
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.609727
LogD (pH = 7.4)
2.596354
Log P
2.6099
Molar Refractivity
51.2753
Polarizability
21.49642
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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