Molecule

ID:80347

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₂S
Molecular Mass
244.30888
Exact Mass
244.05580062
Charge
0
InChI
InChI=1S/C14H12O2S/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
InChIKey
JMIYLNQBNSEKAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccccc1Sc1ccccc1
Isomeric Smiles
S(c1ccccc1CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.155644
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.438993
LogD (pH = 7.4)
0.7366027
Log P
3.7997437
Molar Refractivity
70.0497
Polarizability
27.149405
Polar Surface Area
37.3
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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