Molecule

ID:75586

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₅S
Molecular Mass
285.12444
Exact Mass
285.08422402
Charge
0
InChI
InChI=1S/C11H16BNO5S/c1-8(2)7-11(14)13-19(17,18)10-5-3-9(4-6-10)12(15)16/h3-6,8,15-16H,7H2,1-2H3,(H,13,14)
InChIKey
IVLBTLHEFYQBJN-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)S(=O)(=O)NC(=O)CC(C)C)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)B(O)O)NC(=O)CC(C)C
Calculated Properties
JChem
Acid pKa
4.225198
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.7008136
LogD (pH = 7.4)
0.4580079
Log P
1.6261
Molar Refractivity
66.1038
Polarizability
28.150646
Polar Surface Area
103.7
Rotatable Bonds
4
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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