Molecule
ID:87945
General Information
Molecular Formula
C₁₁H₁₆BNO₄
Molecular Mass
237.06004
Exact Mass
237.1172384
Charge
0
InChI
InChI=1S/C11H16BNO4/c1-17-8-2-7-13-11(14)9-3-5-10(6-4-9)12(15)16/h3-6,15-16H,2,7-8H2,1H3,(H,13,14)
InChIKey
XYVBRVOOLKNOIC-UHFFFAOYSA-N
Canonic Smiles
COCCCNC(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)NCCCOC)(O)O
Calculated Properties
JChem
Acid pKa
8.598325
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.42435548
LogD (pH = 7.4)
0.3981683
Log P
0.4247
Molar Refractivity
60.4875
Polarizability
24.446524
Polar Surface Area
78.79
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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