Molecule

ID:88072

General Information
Structure
MolImage
Molecular Formula
C₆H₈BNO₄S
Molecular Mass
201.00802
Exact Mass
201.02670914
Charge
0
InChI
InChI=1S/C6H8BNO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,(H2,8,11,12)
InChIKey
PMNJSWJJYWZLHU-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)S(=O)(=O)N)O
Isomeric Smiles
B(c1cc(ccc1)S(=O)(=O)N)(O)O
Calculated Properties
JChem
Acid pKa
8.497443
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.27256668
LogD (pH = 7.4)
0.23982298
Log P
0.273
Molar Refractivity
42.7614
Polarizability
18.885159
Polar Surface Area
100.62
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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