Molecule

ID:92091

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₃S
Molecular Mass
184.21232
Exact Mass
184.01941512
Charge
0
InChI
InChI=1S/C8H8O3S/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChIKey
DTLRWJMFYFRILZ-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(c(c1)O)C(=O)O
Isomeric Smiles
O=C(c1c(cc(cc1)SC)O)O
Calculated Properties
JChem
Acid pKa
2.8268054
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.012024065
LogD (pH = 7.4)
-0.88640416
Log P
2.6054804
Molar Refractivity
48.054
Polarizability
18.177132
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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