Molecule

ID:12280

General Information
Structure
MolImage
Molecular Formula
C₈H₈Br₂O₂S
Molecular Mass
328.02092
Exact Mass
325.8611745
Charge
0
InChI
InChI=1S/C8H8Br2O2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
InChIKey
PJFOHHNHJUOESV-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1S(=O)(=O)C)Br
Isomeric Smiles
c1(c(cc(cc1)Br)S(=O)(=O)C)CBr
Calculated Properties
JChem
Acid pKa
19.665436
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3550444
LogD (pH = 7.4)
2.3550444
Log P
2.3550444
Molar Refractivity
60.5348
Polarizability
23.998104
Polar Surface Area
34.14
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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