Molecule

ID:42142

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₂S
Molecular Mass
244.30888
Exact Mass
244.05580062
Charge
0
InChI
InChI=1S/C14H12O2S/c1-16-14(15)13(10-12-8-5-9-17-12)11-6-3-2-4-7-11/h2-10H,1H3/b13-10+
InChIKey
WFKFCKVQAHHJOW-JLHYYAGUSA-N
Canonic Smiles
COC(=O)/C(=C/c1cccs1)/c1ccccc1
Isomeric Smiles
C(=C\c1sccc1)(/C(=O)OC)\c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.096283
LogD (pH = 7.4)
4.096283
Log P
4.096283
Molar Refractivity
69.171
Polarizability
26.598652
Polar Surface Area
26.3
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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