Molecule

ID:90124

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BNO₄S
Molecular Mass
291.13056
Exact Mass
291.07365933
Charge
0
InChI
InChI=1S/C13H14BNO4S/c1-10-2-6-12(7-3-10)15-20(18,19)13-8-4-11(5-9-13)14(16)17/h2-9,15-17H,1H3
InChIKey
RGJGYRYMFMLJEU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)B(O)O)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
7.5725183
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.6649706
LogD (pH = 7.4)
2.4542155
Log P
2.6684
Molar Refractivity
72.4769
Polarizability
30.16678
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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