Molecule

ID:30899

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₂S
Molecular Mass
170.2288
Exact Mass
170.04015056
Charge
0
InChI
InChI=1S/C8H10O2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-4,6H,5H2,1H3,(H,9,10)
InChIKey
YAUVRHSZEQIRJG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1cccs1)C
Isomeric Smiles
C(=O)(C(Cc1sccc1)C)O
Calculated Properties
JChem
Acid pKa
4.8877287
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8047974
LogD (pH = 7.4)
0.037683308
Log P
2.5114305
Molar Refractivity
43.585
Polarizability
16.891342
Polar Surface Area
37.3
Rotatable Bonds
3
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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