Molecule

ID:64697

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂OS
Molecular Mass
231.06982
Exact Mass
229.91494573
Charge
0
InChI
InChI=1S/C6H3BrN2OS/c7-3-1-11-5-4(3)8-2-9-6(5)10/h1-2H,(H,8,9,10)
InChIKey
SFFNZDXKMOSLNK-UHFFFAOYSA-N
Canonic Smiles
Brc1csc2c1nc[nH]c2=O
Isomeric Smiles
c1[nH]c(=O)c2scc(c2n1)Br
Calculated Properties
JChem
Acid pKa
9.477187
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.406266
LogD (pH = 7.4)
1.4031881
Log P
1.4063758
Molar Refractivity
47.4121
Polarizability
16.810055
Polar Surface Area
41.46
Rotatable Bonds
0
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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