Molecule
ID:50274
General Information
Molecular Formula
C₁₁H₈O₂S
Molecular Mass
204.24502
Exact Mass
204.0245005
Charge
0
InChI
InChI=1S/C11H8O2S/c12-11(13)9-5-2-1-4-8(9)10-6-3-7-14-10/h1-7H,(H,12,13)
InChIKey
GDSOQCSYONDNAJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1c1cccs1
Isomeric Smiles
c1(c(C(=O)O)cccc1)c1sccc1
Calculated Properties
JChem
Acid pKa
3.5033617
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0667596
LogD (pH = 7.4)
-0.31917664
Log P
3.055202
Molar Refractivity
55.3403
Polarizability
22.257545
Polar Surface Area
37.3
Rotatable Bonds
2
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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