Molecule

ID:61699

General Information
Structure
Molecular Formula
C₅H₅BrOS
Molecular Mass
193.0616
Exact Mass
191.92444778
Charge
0
InChI
InChI=1S/C5H5BrOS/c6-4-1-5(2-7)8-3-4/h1,3,7H,2H2
InChIKey
PXZNJHHUYJRFPZ-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(cs1)Br
Isomeric Smiles
c1(cc(cs1)Br)CO
Calculated Properties
JChem
Acid pKa
14.369614
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8875301
LogD (pH = 7.4)
1.88753
Log P
1.8875301
Molar Refractivity
37.3866
Polarizability
14.452098
Polar Surface Area
20.23
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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