Molecule

ID:88097

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂BNO₅S
Molecular Mass
245.06058
Exact Mass
245.05292389
Charge
0
InChI
InChI=1S/C8H12BNO5S/c11-6-5-10-16(14,15)8-3-1-7(2-4-8)9(12)13/h1-4,10-13H,5-6H2
InChIKey
OQYVRTONAFVNJR-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)S(=O)(=O)NCCO)(O)O
Calculated Properties
JChem
Acid pKa
8.442827
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.22409087
LogD (pH = 7.4)
-0.26100323
Log P
-0.2236
Molar Refractivity
53.9504
Polarizability
23.210564
Polar Surface Area
106.86
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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