Molecule

ID:38202

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrNOS
Molecular Mass
206.06036
Exact Mass
204.91969675
Charge
0
InChI
InChI=1S/C5H4BrNOS/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
InChIKey
MTEMDMUNZYLWSQ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(s1)Br
Isomeric Smiles
c1(ccc(s1)C(=O)N)Br
Calculated Properties
JChem
Acid pKa
13.147607
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6715161
LogD (pH = 7.4)
1.6715168
Log P
1.6715161
Molar Refractivity
38.809
Polarizability
14.968978
Polar Surface Area
43.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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