Molecule

ID:54703

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrOS
Molecular Mass
243.12028
Exact Mass
241.94009784
Charge
0
InChI
InChI=1S/C9H7BrOS/c10-8-3-1-2-6-4-7(5-11)12-9(6)8/h1-4,11H,5H2
InChIKey
GOQLHIBVKJDKPR-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(s1)c(Br)ccc2
Isomeric Smiles
s1c2c(cc1CO)cccc2Br
Calculated Properties
JChem
Acid pKa
14.31235
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9831128
LogD (pH = 7.4)
2.9831128
Log P
2.9831128
Molar Refractivity
53.6209
Polarizability
21.705181
Polar Surface Area
20.23
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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