Molecule

ID:68588

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BO₂
Molecular Mass
226.0787
Exact Mass
226.11651012
Charge
0
InChI
InChI=1S/C14H15BO2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10,16-17H,2H2,1H3
InChIKey
DEUOTLGHQXNPJY-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1ccc(cc1)B(O)O
Isomeric Smiles
c1(ccc(cc1)B(O)O)c1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
8.764188
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.187465
LogD (pH = 7.4)
4.169417
Log P
4.1877
Molar Refractivity
65.3819
Polarizability
28.186516
Polar Surface Area
40.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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