Molecule

ID:17144

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₂S₂
Molecular Mass
224.29932
Exact Mass
223.9965715
Charge
0
InChI
InChI=1S/C10H8O2S2/c11-10(12)9(7-3-1-5-13-7)8-4-2-6-14-8/h1-6,9H,(H,11,12)
InChIKey
XOFMKTIZCDSXFR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cccs1)c1cccs1
Isomeric Smiles
C(c1cccs1)(c1cccs1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2738614
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.864499
LogD (pH = 7.4)
0.13167891
Log P
3.113547
Molar Refractivity
55.8149
Polarizability
21.4785
Polar Surface Area
37.3
Rotatable Bonds
3
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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