Molecule

ID:12416

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₃
Molecular Mass
165.98214
Exact Mass
166.08012461
Charge
0
InChI
InChI=1S/C8H11BO3/c1-12-6-7-2-4-8(5-3-7)9(10)11/h2-5,10-11H,6H2,1H3
InChIKey
VTNVZXAYRMTKON-UHFFFAOYSA-N
Canonic Smiles
COCc1ccc(cc1)B(O)O
Isomeric Smiles
c1(ccc(cc1)COC)B(O)O
Calculated Properties
JChem
Acid pKa
8.746531
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3825552
LogD (pH = 7.4)
1.3637749
Log P
1.3828
Molar Refractivity
42.1706
Polarizability
17.901075
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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