Molecule

ID:8790

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂S
Molecular Mass
182.2395
Exact Mass
182.04015056
Charge
0
InChI
InChI=1S/C9H10O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-7H,1,8H2
InChIKey
KYPIULIVYSQNNT-UHFFFAOYSA-N
Canonic Smiles
C=CCS(=O)(=O)c1ccccc1
Isomeric Smiles
c1cccc(c1)S(=O)(=O)CC=C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6969934
LogD (pH = 7.4)
1.6969934
Log P
1.6969934
Molar Refractivity
49.1413
Polarizability
19.743593
Polar Surface Area
34.14
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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