Molecule
ID:79656
General Information
Molecular Formula
C₁₃H₁₀OS
Molecular Mass
214.2829
Exact Mass
214.04523594
Charge
0
InChI
InChI=1S/C13H10OS/c14-13(12-8-9-15-10-12)7-6-11-4-2-1-3-5-11/h1-10H
InChIKey
ZYHMZJWJKIZTKS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cscc1)/C=C/c1ccccc1
Isomeric Smiles
s1cc(C(=O)/C=C/c2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
16.42915
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6707673
LogD (pH = 7.4)
3.6707673
Log P
3.6707673
Molar Refractivity
63.9828
Polarizability
23.997343
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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