Molecule

ID:53857

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrOS
Molecular Mass
241.1044
Exact Mass
239.92444778
Charge
0
InChI
InChI=1S/C9H5BrOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-5H
InChIKey
JCWGQAINAKCVJX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c(s1)ccc(c2)Br
Isomeric Smiles
c1(cc2c(s1)ccc(c2)Br)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.462965
LogD (pH = 7.4)
3.462965
Log P
3.462965
Molar Refractivity
53.389
Polarizability
21.161339
Polar Surface Area
17.07
Rotatable Bonds
1
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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