Molecule

ID:32852

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₃
Molecular Mass
180.00872
Exact Mass
180.09577468
Charge
0
InChI
InChI=1S/C9H13BO3/c1-3-13-8-4-5-9(10(11)12)7(2)6-8/h4-6,11-12H,3H2,1-2H3
InChIKey
MBEQXBKSJCOKJF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1)C)B(O)O
Isomeric Smiles
c1(c(cc(cc1)OCC)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.947803
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.196646
LogD (pH = 7.4)
2.184734
Log P
2.1968
Molar Refractivity
46.8565
Polarizability
19.655186
Polar Surface Area
49.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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