Molecule

ID:78448

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₂S
Molecular Mass
170.2288
Exact Mass
170.04015056
Charge
0
InChI
InChI=1S/C8H10O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
BEARMXYKACECDH-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)Cc1ccccc1
Isomeric Smiles
S(=O)(=O)(Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
19.364466
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.57569057
LogD (pH = 7.4)
0.57569057
Log P
0.57569057
Molar Refractivity
45.0626
Polarizability
18.180113
Polar Surface Area
34.14
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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