Molecule

ID:76590

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂BNO₄S
Molecular Mass
229.06118
Exact Mass
229.05800927
Charge
0
InChI
InChI=1S/C8H12BNO4S/c1-15(13,14)10-6-7-2-4-8(5-3-7)9(11)12/h2-5,10-12H,6H2,1H3
InChIKey
DFNWPOUFTMAIGJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)CNS(=O)(=O)C)O
Isomeric Smiles
B(c1ccc(cc1)CNS(=O)(=O)C)(O)O
Calculated Properties
JChem
Acid pKa
8.747004
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.24095558
LogD (pH = 7.4)
0.22219932
Log P
0.2412
Molar Refractivity
52.1217
Polarizability
22.571266
Polar Surface Area
86.63
Rotatable Bonds
3
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
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References
Bioactivity
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