Molecule

ID:22106

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₄S
Molecular Mass
276.30768
Exact Mass
276.04562986
Charge
0
InChI
InChI=1S/C14H12O4S/c1-18-12-8-7-11(10-15)14(9-12)19(16,17)13-5-3-2-4-6-13/h2-10H,1H3
InChIKey
DSTFHOSUPQRIEB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)S(=O)(=O)c1ccccc1)C=O
Isomeric Smiles
c1c(cc(c(c1)C=O)S(=O)(=O)c1ccccc1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4829116
LogD (pH = 7.4)
2.4829116
Log P
2.4829116
Molar Refractivity
72.6374
Polarizability
28.803827
Polar Surface Area
60.44
Rotatable Bonds
4
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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