Molecule

ID:101947

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrNS₂
Molecular Mass
222.12596
Exact Mass
220.89685313
Charge
0
InChI
InChI=1S/C5H4BrNS2/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H2,7,8)
InChIKey
LJHCNGDJUDDXLP-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1sccc1Br
Isomeric Smiles
c1(C(=S)N)c(ccs1)Br
Calculated Properties
JChem
Acid pKa
12.387336
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.3953898
LogD (pH = 7.4)
2.3953936
Log P
2.3953898
Molar Refractivity
47.64
Polarizability
18.069098
Polar Surface Area
26.02
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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