Molecule

ID:69624

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₄S
Molecular Mass
228.07312
Exact Mass
228.0627603
Charge
0
InChI
InChI=1S/C9H13BO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
InChIKey
IGJLXIUSOMMUIV-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)S(=O)(=O)C(C)C)O
Isomeric Smiles
c1(ccc(cc1)S(=O)(=O)C(C)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.428734
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4154913
LogD (pH = 7.4)
1.3773416
Log P
1.416
Molar Refractivity
53.6085
Polarizability
23.217112
Polar Surface Area
74.6
Rotatable Bonds
3
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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