Molecule

ID:91496

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BO₃
Molecular Mass
242.0781
Exact Mass
242.11142474
Charge
0
InChI
InChI=1S/C14H15BO3/c1-11-6-2-5-9-14(11)18-10-12-7-3-4-8-13(12)15(16)17/h2-9,16-17H,10H2,1H3
InChIKey
USBHMYSLYGTHQY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1OCc1ccccc1B(O)O
Isomeric Smiles
B(c1c(cccc1)COc1c(cccc1)C)(O)O
Calculated Properties
JChem
Acid pKa
8.62453
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.630576
LogD (pH = 7.4)
3.6058786
Log P
3.6309
Molar Refractivity
66.7205
Polarizability
27.412642
Polar Surface Area
49.69
Rotatable Bonds
4
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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