Molecule

ID:12267

General Information
Structure
MolImage
Molecular Formula
C₇H₆Br₂O₂S
Molecular Mass
313.99434
Exact Mass
311.84552443
Charge
0
InChI
InChI=1S/C7H6Br2O2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKey
JGENMUVSNPGICT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1Br)S(=O)(=O)C
Isomeric Smiles
c1(c(cc(cc1)S(=O)(=O)C)Br)Br
Calculated Properties
JChem
Acid pKa
19.683367
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3510597
LogD (pH = 7.4)
2.3510597
Log P
2.3510597
Molar Refractivity
55.3072
Polarizability
22.311214
Polar Surface Area
34.14
Rotatable Bonds
1
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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