Molecule

ID:32763

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₄
Molecular Mass
181.98154
Exact Mass
182.07503923
Charge
0
InChI
InChI=1S/C8H11BO4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5,10-11H,1-2H3
InChIKey
XUIURRYWQBBCCK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)cc(c1)B(O)O
Isomeric Smiles
c1(cc(cc(c1)B(O)O)OC)OC
Calculated Properties
JChem
Acid pKa
8.556511
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1340209
LogD (pH = 7.4)
1.1052752
Log P
1.1344
Molar Refractivity
43.5299
Polarizability
18.586714
Polar Surface Area
58.92
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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