Molecule

ID:108339

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀O₄S₂
Molecular Mass
306.3568
Exact Mass
306.0020508
Charge
0
InChI
InChI=1S/C14H10O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey
GAMSSMZJKUMFEY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)SSc1ccc(cc1)C(=O)O
Isomeric Smiles
OC(=O)c1ccc(SSc2ccc(cc2)C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.6752067
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.82430387
LogD (pH = 7.4)
-2.456161
Log P
3.8889108
Molar Refractivity
76.9726
Polarizability
30.704172
Polar Surface Area
74.6
Rotatable Bonds
5
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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