Molecule

ID:38852

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₆N₂O₅S
Molecular Mass
322.42094
Exact Mass
322.15624294
Charge
0
InChI
InChI=1S/C13H26N2O5S/c1-5-6-8-21(14,19)9-7-10(11(16)17)15-12(18)20-13(2,3)4/h10,14H,5-9H2,1-4H3,(H,15,18)(H,16,17)
InChIKey
IIJKAKPMCGGPSE-UHFFFAOYSA-N
Canonic Smiles
CCCCS(=O)(=N)CCC(C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(C(C(=O)O)NC(=O)OC(C)(C)C)CS(=O)(=N)CCCC
Calculated Properties
JChem
Acid pKa
4.0180116
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.9175108
LogD (pH = 7.4)
-2.4749746
Log P
0.21679664
Molar Refractivity
78.8804
Polarizability
32.02485
Polar Surface Area
116.55
Rotatable Bonds
10
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