Molecule

ID:8419

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₄
Molecular Mass
181.98154
Exact Mass
182.07503923
Charge
0
InChI
InChI=1S/C8H11BO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5,10-11H,1-2H3
InChIKey
QOZLFNQLIKOGDR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)B(O)O)OC
Isomeric Smiles
c1(ccc(c(c1)B(O)O)OC)OC
Calculated Properties
JChem
Acid pKa
8.312133
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1337348
LogD (pH = 7.4)
1.0844932
Log P
1.1344
Molar Refractivity
43.5299
Polarizability
18.587656
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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