Molecule

ID:118257

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₄S
Molecular Mass
242.29146
Exact Mass
242.06127993
Charge
0
InChI
InChI=1S/C11H14O4S/c12-11(13)7-4-8-16(14,15)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
InChIKey
LLDRPAWRVOITSC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCS(=O)(=O)Cc1ccccc1
Isomeric Smiles
S(=O)(=O)(Cc1ccccc1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9490483
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8269201
LogD (pH = 7.4)
-2.4560244
Log P
0.73153704
Molar Refractivity
60.5186
Polarizability
24.260918
Polar Surface Area
71.44
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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
Bioactivity
Navigation