Molecule

ID:42306

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₄S
Molecular Mass
236.24382
Exact Mass
236.01432974
Charge
0
InChI
InChI=1S/C11H8O4S/c1-14-11(13)10-8(4-5-16-10)9-3-2-7(6-12)15-9/h2-6H,1H3
InChIKey
RZYUUAQLLIBFPT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)c1ccsc1C(=O)OC
Isomeric Smiles
c1(c(C(=O)OC)scc1)c1oc(cc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2295797
LogD (pH = 7.4)
2.2295797
Log P
2.2295797
Molar Refractivity
58.9618
Polarizability
23.194773
Polar Surface Area
56.51
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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