Molecule

ID:92654

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₅S
Molecular Mass
285.12444
Exact Mass
285.08422402
Charge
0
InChI
InChI=1S/C11H16BNO5S/c1-18-10-5-4-9(12(14)15)8-11(10)19(16,17)13-6-2-3-7-13/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKey
CMUQRJVOEZOCJL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)N1CCCC1)B(O)O
Isomeric Smiles
N1(CCCC1)S(=O)(=O)c1c(ccc(c1)B(O)O)OC
Calculated Properties
JChem
Acid pKa
8.650726
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.83859485
LogD (pH = 7.4)
0.81530416
Log P
0.8389
Molar Refractivity
66.559
Polarizability
28.033527
Polar Surface Area
87.07
Rotatable Bonds
3
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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