Molecule

ID:43176

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrOS
Molecular Mass
219.09888
Exact Mass
217.94009784
Charge
0
InChI
InChI=1S/C7H7BrOS/c1-5(8)7(9)6-3-2-4-10-6/h2-5H,1H3
InChIKey
ISEXQXDJGISUKO-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1cccs1)Br
Isomeric Smiles
C(=O)(c1sccc1)C(Br)C
Calculated Properties
JChem
Acid pKa
14.786385
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.735378
LogD (pH = 7.4)
2.735378
Log P
2.735378
Molar Refractivity
45.5813
Polarizability
17.422436
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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