Molecule

ID:27459

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrOS
Molecular Mass
219.09888
Exact Mass
217.94009784
Charge
0
InChI
InChI=1S/C7H7BrOS/c1-2-5(9)6-3-4-7(8)10-6/h3-4H,2H2,1H3
InChIKey
JQAYKLHWCBPAEX-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(s1)Br
Isomeric Smiles
s1c(ccc1Br)C(=O)CC
Calculated Properties
JChem
Acid pKa
15.413351
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0790591
LogD (pH = 7.4)
3.0790591
Log P
3.0790591
Molar Refractivity
44.7603
Polarizability
17.54212
Polar Surface Area
17.07
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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