Molecule

ID:101522

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂OS
Molecular Mass
204.28808
Exact Mass
204.060886
Charge
0
InChI
InChI=1S/C12H12OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,13H,8-9H2
InChIKey
MJRUXWBVBNJBPQ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)Cc1cccs1
Isomeric Smiles
s1c(ccc1)Cc1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
15.025768
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2105715
LogD (pH = 7.4)
3.2105715
Log P
3.2105715
Molar Refractivity
59.655
Polarizability
22.787125
Polar Surface Area
20.23
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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