Molecule

ID:26151

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₄S
Molecular Mass
276.30768
Exact Mass
276.04562986
Charge
0
InChI
InChI=1S/C14H12O4S/c1-2-17-12-8-10(9-15)5-6-11(12)18-14(16)13-4-3-7-19-13/h3-9H,2H2,1H3
InChIKey
XWUSMUFRTPJYOJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C=O)ccc1OC(=O)c1cccs1
Isomeric Smiles
C(=O)(c1sccc1)Oc1c(cc(C=O)cc1)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4592016
LogD (pH = 7.4)
3.4592016
Log P
3.4592016
Molar Refractivity
72.5466
Polarizability
27.450104
Polar Surface Area
52.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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