Molecule

ID:77506

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂S
Molecular Mass
196.26608
Exact Mass
196.05580062
Charge
0
InChI
InChI=1S/C10H12O2S/c11-8-10(3-5-12-6-4-10)9-2-1-7-13-9/h1-2,7-8H,3-6H2
InChIKey
BMUZFVLYGIZNAH-UHFFFAOYSA-N
Canonic Smiles
O=CC1(CCOCC1)c1cccs1
Isomeric Smiles
O1CCC(c2cccs2)(CC1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6417434
LogD (pH = 7.4)
1.6417434
Log P
1.6417434
Molar Refractivity
51.9549
Polarizability
20.083065
Polar Surface Area
26.3
Rotatable Bonds
2
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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