Molecule

ID:67193

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNS
Molecular Mass
228.10894
Exact Mass
226.9404322
Charge
0
InChI
InChI=1S/C8H6BrNS/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3
InChIKey
NPBQNFVPWXRIGG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(n2)C
Isomeric Smiles
s1c(nc2c1cc(cc2)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.004226
LogD (pH = 7.4)
3.0052757
Log P
3.005289
Molar Refractivity
49.1922
Polarizability
20.12679
Polar Surface Area
12.89
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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