Molecule

ID:52764

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrO₃S₂
Molecular Mass
311.21584
Exact Mass
309.93329821
Charge
0
InChI
InChI=1S/C9H11BrO3S2/c10-8-1-2-9(14-8)15(11,12)7-3-5-13-6-4-7/h1-2,7H,3-6H2
InChIKey
VLYACEDELDRFPR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)S(=O)(=O)C1CCOCC1
Isomeric Smiles
c1(ccc(s1)Br)S(=O)(=O)C1CCOCC1
Calculated Properties
JChem
Acid pKa
18.169674
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9603055
LogD (pH = 7.4)
1.9603055
Log P
1.9603055
Molar Refractivity
61.4195
Polarizability
25.406317
Polar Surface Area
43.37
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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