Molecule

ID:53306

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrS
Molecular Mass
213.0943
Exact Mass
211.92953316
Charge
0
InChI
InChI=1S/C8H5BrS/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5H
InChIKey
NOICDPBEDNMHQK-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1scc2
Isomeric Smiles
c1cc(c2c(c1)ccs2)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.6180232
LogD (pH = 7.4)
3.6180232
Log P
3.6180232
Molar Refractivity
47.0209
Polarizability
19.20543
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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