Molecule

ID:61855

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrNOS
Molecular Mass
206.06036
Exact Mass
204.91969675
Charge
0
InChI
InChI=1S/C5H4BrNOS/c1-3-5(6)9-4(2-8)7-3/h2H,1H3
InChIKey
WWQWQYNWIVDNTA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nc(c(s1)Br)C
Isomeric Smiles
s1c(c(nc1C=O)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.076897
LogD (pH = 7.4)
2.0768974
Log P
2.0768974
Molar Refractivity
38.6886
Polarizability
14.928985
Polar Surface Area
29.96
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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