Molecule

ID:88664

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆BNO₄S
Molecular Mass
257.11434
Exact Mass
257.0893094
Charge
0
InChI
InChI=1S/C10H16BNO4S/c1-2-3-8-12-17(15,16)10-6-4-9(5-7-10)11(13)14/h4-7,12-14H,2-3,8H2,1H3
InChIKey
BEBIGVQNUYZEPK-UHFFFAOYSA-N
Canonic Smiles
CCCCNS(=O)(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)S(=O)(=O)NCCCC)(O)O
Calculated Properties
JChem
Acid pKa
8.443465
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.7264098
LogD (pH = 7.4)
1.6895484
Log P
1.7269
Molar Refractivity
61.5317
Polarizability
26.20168
Polar Surface Area
86.63
Rotatable Bonds
5
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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