Molecule

ID:32831

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₄
Molecular Mass
237.06004
Exact Mass
237.1172384
Charge
0
InChI
InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
InChIKey
UBVOLHQIEQVXGM-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)NC(=O)OC(C)(C)C)O
Isomeric Smiles
c1(ccc(cc1)NC(=O)OC(C)(C)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.743128
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.4241533
LogD (pH = 7.4)
2.4052284
Log P
2.4244
Molar Refractivity
60.8957
Polarizability
24.644753
Polar Surface Area
78.79
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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