Molecule

ID:90580

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₄
Molecular Mass
237.06004
Exact Mass
237.1172384
Charge
0
InChI
InChI=1S/C11H16BNO4/c1-17-7-3-6-13-11(14)9-4-2-5-10(8-9)12(15)16/h2,4-5,8,15-16H,3,6-7H2,1H3,(H,13,14)
InChIKey
MICYHWLTBQBPRM-UHFFFAOYSA-N
Canonic Smiles
COCCCNC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)C(=O)NCCCOC)(O)O
Calculated Properties
JChem
Acid pKa
8.609137
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.42436382
LogD (pH = 7.4)
0.3988022
Log P
0.4247
Molar Refractivity
60.4875
Polarizability
24.445734
Polar Surface Area
78.79
Rotatable Bonds
6
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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