Molecule

ID:87969

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrOS
Molecular Mass
241.1044
Exact Mass
239.92444778
Charge
0
InChI
InChI=1S/C9H5BrOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-5H
InChIKey
LQLMHAYNFMAEHI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1csc2c1cc(Br)cc2
Isomeric Smiles
s1cc(c2c1ccc(c2)Br)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3305256
LogD (pH = 7.4)
3.3305256
Log P
3.3305256
Molar Refractivity
53.6049
Polarizability
21.157877
Polar Surface Area
17.07
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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