Molecule

ID:37147

General Information
Structure
Loading...
Molecular Formula
C₁₀H₁₂O₃S
Molecular Mass
212.26548
Exact Mass
212.05071524
Charge
0
InChI
InChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)14(12,13)7-9(2)11/h3-6H,7H2,1-2H3
InChIKey
NDQXJNHOGLQSMB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(CC(=O)C)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
10.702182
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5911494
LogD (pH = 7.4)
1.5909361
Log P
1.5911522
Molar Refractivity
54.4895
Polarizability
21.841032
Polar Surface Area
51.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...