Molecule

ID:86950

General Information
Structure
MolImage
Molecular Formula
C₉H₆S₄
Molecular Mass
242.40394
Exact Mass
241.93523419
Charge
0
InChI
InChI=1S/C9H6S4/c10-8-7(9(11)13-12-8)6-4-2-1-3-5-6/h1-5,10H
InChIKey
AQMVADRHHHVXAA-UHFFFAOYSA-N
Canonic Smiles
Sc1ssc(=S)c1c1ccccc1
Isomeric Smiles
s1c(c(c2ccccc2)c(=S)s1)S
Calculated Properties
JChem
Acid pKa
7.0157566
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.45186
LogD (pH = 7.4)
3.999399
Log P
4.4639544
Molar Refractivity
79.8622
Polarizability
27.710701
Polar Surface Area
0.0
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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