Molecule

ID:8524

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrS
Molecular Mass
189.0729
Exact Mass
187.92953316
Charge
0
InChI
InChI=1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChIKey
YUQUNWNSQDULTI-UHFFFAOYSA-N
Canonic Smiles
Sc1ccccc1Br
Isomeric Smiles
c1(Br)c(cccc1)S
Calculated Properties
JChem
Acid pKa
5.428598
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.5157816
LogD (pH = 7.4)
1.5132532
Log P
2.8352056
Molar Refractivity
41.6906
Polarizability
16.135664
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
References
Bioactivity
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