Molecule

ID:64239

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O₂S
Molecular Mass
237.0744
Exact Mass
235.92551041
Charge
0
InChI
InChI=1S/C5H5BrN2O2S/c1-11(9,10)5-7-2-4(6)3-8-5/h2-3H,1H3
InChIKey
MVIRMXABVKJKAR-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ncc(cn1)Br)C
Calculated Properties
JChem
Acid pKa
19.067501
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.33758265
LogD (pH = 7.4)
0.33758265
Log P
0.33758265
Molar Refractivity
44.2947
Polarizability
17.670076
Polar Surface Area
59.92
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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