Molecule

ID:77629

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃S
Molecular Mass
212.26548
Exact Mass
212.05071524
Charge
0
InChI
InChI=1S/C10H12O3S/c11-9(12)10(3-5-13-6-4-10)8-2-1-7-14-8/h1-2,7H,3-6H2,(H,11,12)
InChIKey
VWYOZQWRYINSBP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCOCC1)c1cccs1
Isomeric Smiles
O1CCC(c2cccs2)(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.544103
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.80002826
LogD (pH = 7.4)
-0.97262305
Log P
1.8003597
Molar Refractivity
52.8803
Polarizability
20.572756
Polar Surface Area
46.53
Rotatable Bonds
2
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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