Molecule

ID:50492

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₂S
Molecular Mass
170.2288
Exact Mass
170.04015056
Charge
0
InChI
InChI=1S/C8H10O2S/c1-8(2,7(9)10)6-3-4-11-5-6/h3-5H,1-2H3,(H,9,10)
InChIKey
ZHQCSMCHLZTQNU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cscc1)(C)C
Isomeric Smiles
C(c1cscc1)(C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
4.755886
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6750582
LogD (pH = 7.4)
-0.10150244
Log P
2.4904366
Molar Refractivity
43.5469
Polarizability
16.888334
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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