Molecule

ID:89032

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrNO₄S
Molecular Mass
254.05856
Exact Mass
252.90444061
Charge
0
InChI
InChI=1S/C5H4BrNO4S/c6-4-1-3(12(9,10)11)2-7-5(4)8/h1-2H,(H,7,8)(H,9,10,11)
InChIKey
RBFZXKAASNHOGU-UHFFFAOYSA-N
Canonic Smiles
Oc1ncc(cc1Br)S(=O)(=O)O
Isomeric Smiles
n1cc(cc(c1O)Br)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-4.8980794
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3803315
LogD (pH = 7.4)
-1.3848233
Log P
-1.3952081
Molar Refractivity
44.4408
Polarizability
17.946074
Polar Surface Area
87.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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