Molecule

ID:101936

General Information
Structure
MolImage
Molecular Formula
C₇H₄O₂S₂
Molecular Mass
184.23546
Exact Mass
183.96527137
Charge
0
InChI
InChI=1S/C7H4O2S2/c8-6(9)5-3-4-1-2-10-7(4)11-5/h1-3H,(H,8,9)
InChIKey
JXHSGSLIUHNKRC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)scc2
Isomeric Smiles
c12sc(cc1ccs2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.289109
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5818529
LogD (pH = 7.4)
-0.6533463
Log P
2.7750385
Molar Refractivity
42.4687
Polarizability
16.925611
Polar Surface Area
37.3
Rotatable Bonds
1
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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