Molecule

ID:73446

General Information
Structure
MolImage
Molecular Formula
C₈H₆O₄S
Molecular Mass
198.19584
Exact Mass
197.99867967
Charge
0
InChI
InChI=1S/C8H6O4S/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-3H,4H2,(H,11,12)
InChIKey
MWRKICQKTVHQBI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)CC(=O)c1cccs1
Isomeric Smiles
s1c(ccc1)C(=O)CC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3762805
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3550692
LogD (pH = 7.4)
-1.8905574
Log P
1.6252228
Molar Refractivity
45.0408
Polarizability
17.191187
Polar Surface Area
71.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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