Molecule

ID:64190

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₄S
Molecular Mass
214.04654
Exact Mass
214.04711023
Charge
0
InChI
InChI=1S/C8H11BO4S/c1-2-14(12,13)8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey
YGPHBSVMNUNGBH-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1cccc(c1)B(O)O
Isomeric Smiles
S(=O)(=O)(c1cc(B(O)O)ccc1)CC
Calculated Properties
JChem
Acid pKa
8.525011
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8780924
LogD (pH = 7.4)
0.8472611
Log P
0.8785
Molar Refractivity
49.2727
Polarizability
21.383465
Polar Surface Area
74.6
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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