Molecule
ID:70817
General Information
Molecular Formula
C₆H₄O₄S
Molecular Mass
172.15856
Exact Mass
171.98302961
Charge
0
InChI
InChI=1S/C6H4O4S/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey
HIHKYDVSWLFRAY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1C(=O)O
Isomeric Smiles
c1(c(ccs1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4492652
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4962653
LogD (pH = 7.4)
-4.6174855
Log P
1.201293
Molar Refractivity
37.4603
Polarizability
13.945326
Polar Surface Area
74.6
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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