Molecule

ID:87115

General Information
Structure
Molecular Formula
C₇H₁₂O₃S
Molecular Mass
176.23338
Exact Mass
176.05071524
Charge
0
InChI
InChI=1S/C7H12O3S/c1-2-4-10-7-3-5-11(8,9)6-7/h2,7H,1,3-6H2
InChIKey
CPYGYTPZLDSIKS-UHFFFAOYSA-N
Canonic Smiles
C=CCOC1CCS(=O)(=O)C1
Isomeric Smiles
S1(=O)(=O)CC(OCC=C)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.36411712
LogD (pH = 7.4)
-0.36411712
Log P
-0.36411712
Molar Refractivity
42.7262
Polarizability
17.563398
Polar Surface Area
43.37
Rotatable Bonds
3
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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