Molecule

ID:25744

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₂S
Molecular Mass
234.31406
Exact Mass
234.07145069
Charge
0
InChI
InChI=1S/C13H14O2S/c1-13(2,3)8-4-5-9-10(12(14)15)7-16-11(9)6-8/h4-7H,1-3H3,(H,14,15)
InChIKey
GLMCOVPJTAOHEL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc2c1ccc(c2)C(C)(C)C
Isomeric Smiles
c1(csc2c1ccc(c2)C(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5047042
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.064758
LogD (pH = 7.4)
0.6779345
Log P
4.05191
Molar Refractivity
65.3202
Polarizability
26.119713
Polar Surface Area
37.3
Rotatable Bonds
2
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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