Molecule

ID:75447

General Information
Structure
Molecular Formula
C₁₁H₁₆BNO₄S
Molecular Mass
269.12504
Exact Mass
269.0893094
Charge
0
InChI
InChI=1S/C11H16BNO4S/c14-12(15)10-6-2-3-7-11(10)18(16,17)13-8-4-1-5-9-13/h2-3,6-7,14-15H,1,4-5,8-9H2
InChIKey
PTSWGJSCDHDBRA-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccccc1S(=O)(=O)N1CCCCC1)O
Isomeric Smiles
O=S(=O)(c1c(cccc1)B(O)O)N1CCCCC1
Calculated Properties
JChem
Acid pKa
8.022943
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4866064
LogD (pH = 7.4)
1.3954858
Log P
1.4879
Molar Refractivity
64.6968
Polarizability
27.319672
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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