Molecule

ID:32798

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₃
Molecular Mass
165.98214
Exact Mass
166.08012461
Charge
0
InChI
InChI=1S/C8H11BO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey
CHCWUTJYLUBETR-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)B(O)O
Isomeric Smiles
c1(cc(ccc1)OCC)B(O)O
Calculated Properties
JChem
Acid pKa
8.655542
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7292982
LogD (pH = 7.4)
1.7062576
Log P
1.7296
Molar Refractivity
41.8153
Polarizability
17.891073
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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