Molecule

ID:77993

General Information
Structure
Molecular Formula
C₁₂H₁₀O₂S
Molecular Mass
218.2716
Exact Mass
218.04015056
Charge
0
InChI
InChI=1S/C12H10O2S/c1-14-12(13)10-4-2-9(3-5-10)11-6-7-15-8-11/h2-8H,1H3
InChIKey
NTBKCEONBLOPPY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1ccsc1
Isomeric Smiles
s1cc(c2ccc(cc2)C(=O)OC)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.40439
LogD (pH = 7.4)
3.40439
Log P
3.40439
Molar Refractivity
60.3253
Polarizability
24.347221
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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