Molecule

ID:77239

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂OS₂
Molecular Mass
212.33168
Exact Mass
212.032957
Charge
0
InChI
InChI=1S/C10H12OS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10-11H,1,6-7H2
InChIKey
GNRKGNLBYVFKKD-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C1SCCCS1
Isomeric Smiles
S1C(c2ccc(cc2)O)SCCC1
Calculated Properties
JChem
Acid pKa
9.479827
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1076589
LogD (pH = 7.4)
3.1041262
Log P
3.107704
Molar Refractivity
60.4797
Polarizability
23.700327
Polar Surface Area
20.23
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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