Molecule

ID:10580

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₃
Molecular Mass
165.98214
Exact Mass
166.08012461
Charge
0
InChI
InChI=1S/C8H11BO3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5,10-11H,1-2H3
InChIKey
CSVKZOZMPSRLTC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1B(O)O)C
Isomeric Smiles
c1(ccc(c(c1)B(O)O)OC)C
Calculated Properties
JChem
Acid pKa
8.436427
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8538003
LogD (pH = 7.4)
1.8162915
Log P
1.8543
Molar Refractivity
42.1079
Polarizability
17.816044
Polar Surface Area
49.69
Rotatable Bonds
2
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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