Molecule

ID:101771

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrS
Molecular Mass
227.12088
Exact Mass
225.94518322
Charge
0
InChI
InChI=1S/C9H7BrS/c1-6-2-3-8-7(4-6)5-9(10)11-8/h2-5H,1H3
InChIKey
HZPBPLLBZYSGBI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)cc(s2)Br
Isomeric Smiles
c1(sc2c(c1)cc(cc2)C)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.2974405
LogD (pH = 7.4)
4.2974405
Log P
4.2974405
Molar Refractivity
51.222
Polarizability
20.990074
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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