Molecule

ID:88086

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂BNO₄S
Molecular Mass
229.06118
Exact Mass
229.05800927
Charge
0
InChI
InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6,11-12H,1-2H3
InChIKey
VVUGXBSXXJTVDS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)S(=O)(=O)N(C)C)O
Isomeric Smiles
B(c1ccc(cc1)S(=O)(=O)N(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.462064
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7655289
LogD (pH = 7.4)
0.73008317
Log P
0.766
Molar Refractivity
52.5548
Polarizability
22.538803
Polar Surface Area
77.84
Rotatable Bonds
2
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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