Molecule

ID:56090

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂OS
Molecular Mass
221.075
Exact Mass
219.93059579
Charge
0
InChI
InChI=1S/C5H5BrN2OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3H2,(H,7,8,9)
InChIKey
AACUYXPCLUSFMI-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1nccs1
Isomeric Smiles
C(C(=O)Nc1nccs1)Br
Calculated Properties
JChem
Acid pKa
10.659088
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2768341
LogD (pH = 7.4)
1.2766109
Log P
1.2768381
Molar Refractivity
43.3394
Polarizability
16.054665
Polar Surface Area
41.99
Rotatable Bonds
2
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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