Molecule

ID:40349

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₃S
Molecular Mass
260.30828
Exact Mass
260.05071524
Charge
0
InChI
InChI=1S/C14H12O3S/c1-2-17-14(16)13-8-7-12(18-13)11-5-3-10(9-15)4-6-11/h3-9H,2H2,1H3
InChIKey
FLDQOSNQMGRVAL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(s1)c1ccc(cc1)C=O
Isomeric Smiles
s1c(ccc1c1ccc(C=O)cc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.602846
LogD (pH = 7.4)
3.602846
Log P
3.602846
Molar Refractivity
71.2261
Polarizability
28.108675
Polar Surface Area
43.37
Rotatable Bonds
5
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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