Molecule

ID:75789

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrS
Molecular Mass
217.12606
Exact Mass
215.96083329
Charge
0
InChI
InChI=1S/C8H9BrS/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
InChIKey
HAHBIJBMSCJNII-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(c(c1)C)Br
Isomeric Smiles
Brc1ccc(cc1C)SC
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.883637
LogD (pH = 7.4)
3.883637
Log P
3.883637
Molar Refractivity
51.4809
Polarizability
19.702152
Polar Surface Area
0.0
Rotatable Bonds
1
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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