Molecule

ID:88873

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BO₄
Molecular Mass
258.0775
Exact Mass
258.10633936
Charge
0
InChI
InChI=1S/C14H15BO4/c1-18-13-6-2-4-11(8-13)10-19-14-7-3-5-12(9-14)15(16)17/h2-9,16-17H,10H2,1H3
InChIKey
BLIXUNCSDKZOOX-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)COc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)OCc1cccc(c1)OC)(O)O
Calculated Properties
JChem
Acid pKa
8.654109
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9106972
LogD (pH = 7.4)
2.8875825
Log P
2.911
Molar Refractivity
68.1425
Polarizability
28.155827
Polar Surface Area
58.92
Rotatable Bonds
5
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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