Molecule

ID:76733

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₃S
Molecular Mass
184.21232
Exact Mass
184.01941512
Charge
0
InChI
InChI=1S/C8H8O3S/c1-5(9)7-2-6(4-12-7)3-8(10)11/h2,4H,3H2,1H3,(H,10,11)
InChIKey
MJVYNWQVFSTJEY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(c1)C(=O)C
Isomeric Smiles
s1c(cc(c1)CC(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
4.0235863
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4053275
LogD (pH = 7.4)
-2.0638626
Log P
1.081523
Molar Refractivity
44.6583
Polarizability
17.024948
Polar Surface Area
54.37
Rotatable Bonds
3
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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