Molecule

ID:88666

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂BNO₄S
Molecular Mass
229.06118
Exact Mass
229.05800927
Charge
0
InChI
InChI=1S/C8H12BNO4S/c1-2-10-15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6,10-12H,2H2,1H3
InChIKey
YVKVLCDUDPTJEW-UHFFFAOYSA-N
Canonic Smiles
CCNS(=O)(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)S(=O)(=O)NCC)(O)O
Calculated Properties
JChem
Acid pKa
8.443542
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.8615099
LogD (pH = 7.4)
0.8246545
Log P
0.862
Molar Refractivity
52.4067
Polarizability
22.538933
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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