Molecule

ID:66880

General Information
Structure
MolImage
Molecular Formula
C₄HBrN₂S
Molecular Mass
189.03314
Exact Mass
187.90438104
Charge
0
InChI
InChI=1S/C4HBrN2S/c5-4-7-3(1-6)2-8-4/h2H
InChIKey
HTVHRNHOLJNKNO-UHFFFAOYSA-N
Canonic Smiles
Brc1nc(cs1)C#N
Isomeric Smiles
s1c(nc(c1)C#N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9380522
LogD (pH = 7.4)
1.9380522
Log P
1.9380522
Molar Refractivity
34.2408
Polarizability
13.157904
Polar Surface Area
36.68
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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