Molecule

ID:101170

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrS
Molecular Mass
227.12088
Exact Mass
225.94518322
Charge
0
InChI
InChI=1S/C9H7BrS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5H,6H2
InChIKey
CBWUJYGWPDPIFY-UHFFFAOYSA-N
Canonic Smiles
BrCc1cccc2c1scc2
Isomeric Smiles
c12sccc2cccc1CBr
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.6220078
LogD (pH = 7.4)
3.6220078
Log P
3.6220078
Molar Refractivity
52.2485
Polarizability
20.928974
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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