Molecule

ID:79923

General Information
Structure
MolImage
Molecular Formula
C₅H₂Br₂O₂S
Molecular Mass
285.94118
Exact Mass
283.8142243
Charge
0
InChI
InChI=1S/C5H2Br2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)
InChIKey
USFXRYVNRUMABJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(c(c1)Br)Br
Isomeric Smiles
s1c(cc(c1Br)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3027055
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.066924
LogD (pH = 7.4)
-0.1783151
Log P
3.2472112
Molar Refractivity
44.6096
Polarizability
17.763643
Polar Surface Area
37.3
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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