Molecule

ID:10047

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BO₃
Molecular Mass
214.02494
Exact Mass
214.08012461
Charge
0
InChI
InChI=1S/C12H11BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9,14-15H
InChIKey
KFXUHRXGLWUOJT-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)Oc1ccccc1)O
Isomeric Smiles
c1c(ccc(c1)Oc1ccccc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.831597
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0685987
LogD (pH = 7.4)
3.0530987
Log P
3.0688
Molar Refractivity
56.8443
Polarizability
23.863329
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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