Molecule

ID:77187

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BNO₅
Molecular Mass
291.10742
Exact Mass
291.12780308
Charge
0
InChI
InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-11-6-5-10(20-4)7-9(11)8-12(16)15(18)19/h5-8,18-19H,1-4H3
InChIKey
PZLVPMBCKHDVKT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
Isomeric Smiles
n1(C(=O)OC(C)(C)C)c(cc2cc(ccc12)OC)B(O)O
Calculated Properties
JChem
Acid pKa
8.225258
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4149876
LogD (pH = 7.4)
2.3555806
Log P
2.4158
Molar Refractivity
72.106
Polarizability
31.216642
Polar Surface Area
80.92
Rotatable Bonds
4
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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