Molecule

ID:86106

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄S
Molecular Mass
254.30216
Exact Mass
254.06127993
Charge
0
InChI
InChI=1S/C12H14O4S/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-8H,3-4H2,1-2H3
InChIKey
OUBXLQPLVCNKNN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=Cc1cccs1)C(=O)OCC
Isomeric Smiles
s1c(ccc1)C=C(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1082814
LogD (pH = 7.4)
3.1082814
Log P
3.1082814
Molar Refractivity
65.0595
Polarizability
25.133211
Polar Surface Area
52.6
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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