Molecule
ID:79655
General Information
Molecular Formula
C₁₃H₁₀OS
Molecular Mass
214.2829
Exact Mass
214.04523594
Charge
0
InChI
InChI=1S/C13H10OS/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H
InChIKey
VLDDOTFTMZJIEM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)/C=C/c1cccs1
Isomeric Smiles
s1c(ccc1)/C=C/C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.668029
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8032067
LogD (pH = 7.4)
3.8032067
Log P
3.8032067
Molar Refractivity
63.7669
Polarizability
23.987211
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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