Molecule

ID:79658

General Information
Structure
Molecular Formula
C₁₃H₁₀OS
Molecular Mass
214.2829
Exact Mass
214.04523594
Charge
0
InChI
InChI=1S/C13H10OS/c14-13(12-4-2-1-3-5-12)7-6-11-8-9-15-10-11/h1-10H
InChIKey
UREUCWDGXKLIIY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)/C=C/c1cscc1
Isomeric Smiles
s1cc(/C=C/C(=O)c2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
16.404388
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
23.983044
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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