Molecule

ID:82552

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂O₃S₂
Molecular Mass
326.47408
Exact Mass
326.10103656
Charge
0
InChI
InChI=1S/C16H22O3S2/c1-6-19-14(18)13-10-7-16(4,5)8-11(17)12(10)15(21-13)20-9(2)3/h9H,6-8H2,1-5H3
InChIKey
MKYKSCSPJSZFRF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c2c1CC(C)(C)CC2=O)SC(C)C
Isomeric Smiles
s1c(c2c(c1C(=O)OCC)CC(CC2=O)(C)C)SC(C)C
Calculated Properties
JChem
Acid pKa
16.78508
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.501397
LogD (pH = 7.4)
4.501397
Log P
4.501397
Molar Refractivity
88.1988
Polarizability
34.25717
Polar Surface Area
43.37
Rotatable Bonds
5
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