Molecule
ID:39852
General Information
Molecular Formula
C₆H₅BrOS
Molecular Mass
205.0723
Exact Mass
203.92444778
Charge
0
InChI
InChI=1S/C6H5BrOS/c1-4(8)6-2-5(7)3-9-6/h2-3H,1H3
InChIKey
HXVLWNKFMNRJED-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(cs1)Br
Isomeric Smiles
c1(cc(cs1)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
14.822964
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2125273
LogD (pH = 7.4)
2.2125273
Log P
2.2125273
Molar Refractivity
40.9735
Polarizability
15.716196
Polar Surface Area
17.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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