Molecule
ID:52789
General Information
Molecular Formula
C₄H₂BrNO₂S
Molecular Mass
208.03318
Exact Mass
206.89896131
Charge
0
InChI
InChI=1S/C4H2BrNO2S/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8)
InChIKey
AYUAEJPYEJEHJN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc(cs1)Br
Isomeric Smiles
s1c(nc(c1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9388604
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8765438
LogD (pH = 7.4)
-1.8399762
Log P
1.641441
Molar Refractivity
36.4648
Polarizability
13.843556
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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