Molecule
ID:53859
General Information
Molecular Formula
C₉H₇BrOS
Molecular Mass
243.12028
Exact Mass
241.94009784
Charge
0
InChI
InChI=1S/C9H7BrOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,11H,5H2
InChIKey
KAKXAXVTXCGICU-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(s1)ccc(c2)Br
Isomeric Smiles
c1(cc2c(s1)ccc(c2)Br)CO
Calculated Properties
JChem
Acid pKa
14.367522
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
21.696789
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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