Molecule

ID:64768

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrS
Molecular Mass
217.12606
Exact Mass
215.96083329
Charge
0
InChI
InChI=1S/C8H9BrS/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKey
CTFHVAKXUMMGOC-UHFFFAOYSA-N
Canonic Smiles
CCSc1ccc(cc1)Br
Isomeric Smiles
c1c(ccc(c1)Br)SCC
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.6232455
LogD (pH = 7.4)
3.6232455
Log P
3.6232455
Molar Refractivity
51.2375
Polarizability
19.773834
Polar Surface Area
0.0
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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