Molecule

ID:87599

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BNO₄S
Molecular Mass
241.07188
Exact Mass
241.05800927
Charge
0
InChI
InChI=1S/C9H12BNO4S/c12-10(13)7-2-1-3-9(6-7)16(14,15)11-8-4-5-8/h1-3,6,8,11-13H,4-5H2
InChIKey
WIZSPBQIRRAOMO-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)S(=O)(=O)NC1CC1)O
Isomeric Smiles
B(c1cc(ccc1)S(=O)(=O)NC1CC1)(O)O
Calculated Properties
JChem
Acid pKa
8.49409
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.9152635
LogD (pH = 7.4)
0.8822802
Log P
0.9157
Molar Refractivity
54.8693
Polarizability
23.654308
Polar Surface Area
86.63
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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