Molecule

ID:101097

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrS
Molecular Mass
253.15816
Exact Mass
251.96083329
Charge
0
InChI
InChI=1S/C11H9BrS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8H2
InChIKey
ZHUUJVAVOVMLCK-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)c1cccs1
Isomeric Smiles
c1(sccc1)c1ccc(cc1)CBr
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.1703568
LogD (pH = 7.4)
4.1703568
Log P
4.1703568
Molar Refractivity
60.9345
Polarizability
24.338638
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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