Molecule

ID:52763

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO₂S₂
Molecular Mass
281.18986
Exact Mass
279.92273353
Charge
0
InChI
InChI=1S/C8H9BrO2S2/c9-7-3-4-8(12-7)13(10,11)5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKey
MFRNAKCNIDFVPO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)S(=O)(=O)CC1CC1
Isomeric Smiles
c1(ccc(s1)Br)S(=O)(=O)CC1CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6275074
LogD (pH = 7.4)
2.6275074
Log P
2.6275074
Molar Refractivity
54.969
Polarizability
22.827177
Polar Surface Area
34.14
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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