Molecule

ID:75451

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄BNO₄S
Molecular Mass
243.08776
Exact Mass
243.07365933
Charge
0
InChI
InChI=1S/C9H14BNO4S/c1-7-6-8(16(14,15)11(2)3)4-5-9(7)10(12)13/h4-6,12-13H,1-3H3
InChIKey
KNKDICZGYPFTBK-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1C)S(=O)(=O)N(C)C)O
Isomeric Smiles
B(c1c(cc(cc1)S(=O)(=O)N(C)C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.529049
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2327962
LogD (pH = 7.4)
1.2022384
Log P
1.2332
Molar Refractivity
57.596
Polarizability
24.295982
Polar Surface Area
77.84
Rotatable Bonds
2
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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