Molecule

ID:92802

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O₂S
Molecular Mass
237.0744
Exact Mass
235.92551041
Charge
0
InChI
InChI=1S/C5H5BrN2O2S/c6-4-1-5(3-8-2-4)11(7,9)10/h1-3H,(H2,7,9,10)
InChIKey
ZJAYGKNATMSZHZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)S(=O)(=O)N
Isomeric Smiles
n1cc(cc(c1)Br)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.859729
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.13018842
LogD (pH = 7.4)
0.11725924
Log P
0.13035679
Molar Refractivity
43.6818
Polarizability
17.808268
Polar Surface Area
73.05
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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