Molecule

ID:101052

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂S
Molecular Mass
196.26608
Exact Mass
196.05580062
Charge
0
InChI
InChI=1S/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKey
QKHQITUHYKZKJI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)SCc1ccccc1
Isomeric Smiles
C(=O)(C(SCc1ccccc1)C)O
Calculated Properties
JChem
Acid pKa
4.4326706
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4781696
LogD (pH = 7.4)
-0.28291562
Log P
2.5796883
Molar Refractivity
54.2796
Polarizability
21.267488
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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