Molecule

ID:92678

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₄S
Molecular Mass
269.12504
Exact Mass
269.0893094
Charge
0
InChI
InChI=1S/C11H16BNO4S/c1-9-4-5-10(8-11(9)12(14)15)18(16,17)13-6-2-3-7-13/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKey
IWOBOEZYVVBMGG-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(ccc1C)S(=O)(=O)N1CCCC1)O
Isomeric Smiles
N1(CCCC1)S(=O)(=O)c1cc(c(cc1)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.579599
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5584406
LogD (pH = 7.4)
1.5311357
Log P
1.5588
Molar Refractivity
65.137
Polarizability
27.242956
Polar Surface Area
77.84
Rotatable Bonds
2
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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