Molecule

ID:26112

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈O₃S
Molecular Mass
232.25512
Exact Mass
232.01941512
Charge
0
InChI
InChI=1S/C12H8O3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-8H
InChIKey
MRHAYCPNBNXLKP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)OC(=O)c1cccs1
Isomeric Smiles
C(=O)(c1sccc1)Oc1cc(C=O)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2600648
LogD (pH = 7.4)
3.2600648
Log P
3.2600648
Molar Refractivity
61.3348
Polarizability
23.073866
Polar Surface Area
43.37
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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