Molecule

ID:8421

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₄
Molecular Mass
181.98154
Exact Mass
182.07503923
Charge
0
InChI
InChI=1S/C8H11BO4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5,10-11H,1-2H3
InChIKey
RCVDPBFUMYUKPB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)B(O)O
Isomeric Smiles
c1(cc(c(cc1)OC)OC)B(O)O
Calculated Properties
JChem
Acid pKa
8.784906
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1341759
LogD (pH = 7.4)
1.116952
Log P
1.1344
Molar Refractivity
43.5299
Polarizability
18.587776
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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