Molecule

ID:75138

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₃S
Molecular Mass
186.2282
Exact Mass
186.03506518
Charge
0
InChI
InChI=1S/C8H10O3S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey
PQVYYVANSPZIKE-UHFFFAOYSA-N
Canonic Smiles
OCCS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)CCO
Calculated Properties
JChem
Acid pKa
14.883529
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27564156
LogD (pH = 7.4)
0.27564156
Log P
0.27564156
Molar Refractivity
45.8573
Polarizability
18.790297
Polar Surface Area
54.37
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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