Molecule

ID:64945

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrS
Molecular Mass
227.12088
Exact Mass
225.94518322
Charge
0
InChI
InChI=1S/C9H7BrS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
InChIKey
YSYLNZAFOPVZLP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(C)cs2
Isomeric Smiles
c1(ccc2scc(c2c1)C)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.1314445
LogD (pH = 7.4)
4.1314445
Log P
4.1314445
Molar Refractivity
52.0621
Polarizability
20.944742
Polar Surface Area
0.0
Rotatable Bonds
0
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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