Molecule

ID:39824

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀O₄S
Molecular Mass
356.4354
Exact Mass
356.10823012
Charge
0
InChI
InChI=1S/C20H20O4S/c1-3-24-20(22)19-16(13-8-9-25-12-13)10-14(11-17(19)21)15-6-4-5-7-18(15)23-2/h4-9,11-12,16,19H,3,10H2,1-2H3
InChIKey
XVYHFTUSYDJUNR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1C(=O)C=C(CC1c1cscc1)c1ccccc1OC
Isomeric Smiles
C1(C(CC(=CC1=O)c1c(OC)cccc1)c1cscc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.862007
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.516224
LogD (pH = 7.4)
4.5162096
Log P
4.282891
Molar Refractivity
97.7397
Polarizability
37.60985
Polar Surface Area
52.6
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