Molecule

ID:52908

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₂S₂
Molecular Mass
278.38976
Exact Mass
278.04352169
Charge
0
InChI
InChI=1S/C14H14O2S2/c15-9-11-1-5-13(6-2-11)17-18-14-7-3-12(10-16)4-8-14/h1-8,15-16H,9-10H2
InChIKey
CITNLQICZFPYKK-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)SSc1ccc(cc1)CO
Isomeric Smiles
c1cc(ccc1CO)SSc1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
14.644833
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0390453
LogD (pH = 7.4)
3.0390453
Log P
3.0390453
Molar Refractivity
76.092
Polarizability
30.93964
Polar Surface Area
40.46
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
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References
Bioactivity
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