Molecule

ID:87658

General Information
Structure
Molecular Formula
C₈H₁₂BNO₅S
Molecular Mass
245.06058
Exact Mass
245.05292389
Charge
0
InChI
InChI=1S/C8H12BNO5S/c11-5-4-10-16(14,15)8-3-1-2-7(6-8)9(12)13/h1-3,6,10-13H,4-5H2
InChIKey
HSOUGLHWSPWPOM-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)S(=O)(=O)NCCO)(O)O
Calculated Properties
JChem
Acid pKa
8.494272
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.22403637
LogD (pH = 7.4)
-0.25700662
Log P
-0.2236
Molar Refractivity
53.9504
Polarizability
23.209715
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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