Molecule

ID:83223

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂OS
Molecular Mass
216.29878
Exact Mass
216.060886
Charge
0
InChI
InChI=1S/C13H12OS/c1-9(14)7-8-12-10(2)11-5-3-4-6-13(11)15-12/h3-8H,1-2H3
InChIKey
WJERVYGWRAEGNK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)/C=C/c1sc2c(c1C)cccc2
Isomeric Smiles
s1c(c(c2ccccc12)C)/C=C/C(=O)C
Calculated Properties
JChem
Acid pKa
19.77981
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9875975
LogD (pH = 7.4)
3.9875975
Log P
3.9875975
Molar Refractivity
64.7764
Polarizability
25.5573
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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