Molecule

ID:18456

General Information
Structure
MolImage
Molecular Formula
C₆H₄O₄S
Molecular Mass
172.15856
Exact Mass
171.98302961
Charge
0
InChI
InChI=1S/C6H4O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey
YCGAZNXXGKTASZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)C(=O)O
Isomeric Smiles
c1cc(sc1C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9734416
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.9778435
LogD (pH = 7.4)
-5.488253
Log P
1.3337324
Molar Refractivity
37.2444
Polarizability
13.949252
Polar Surface Area
74.6
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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