Molecule

ID:80675

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNS₂
Molecular Mass
260.17394
Exact Mass
258.9125032
Charge
0
InChI
InChI=1S/C8H6BrNS2/c1-5-10-6(4-11-5)7-2-3-8(9)12-7/h2-4H,1H3
InChIKey
XQUWJKXVZUKQGW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)c1csc(n1)C
Isomeric Smiles
n1c(C)scc1c1ccc(s1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.499834
LogD (pH = 7.4)
3.5000727
Log P
3.5000756
Molar Refractivity
54.1439
Polarizability
22.336523
Polar Surface Area
12.89
Rotatable Bonds
1
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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