Molecule

ID:82603

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆O₃S₂
Molecular Mass
296.40504
Exact Mass
296.05408637
Charge
0
InChI
InChI=1S/C14H16O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3H,1,4-8H2,2H3
InChIKey
XJLCKTFJOYQKEL-UHFFFAOYSA-N
Canonic Smiles
C=CCSc1sc(c2c1C(=O)CCC2)C(=O)OCC
Isomeric Smiles
s1c(c2c(c1C(=O)OCC)CCCC2=O)SCC=C
Calculated Properties
JChem
Acid pKa
15.682846
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.975976
LogD (pH = 7.4)
3.975976
Log P
3.975976
Molar Refractivity
79.1212
Polarizability
30.340979
Polar Surface Area
43.37
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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