Molecule

ID:131150

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₅NO₁₃S
Molecular Mass
529.5558
Exact Mass
529.18291119
Charge
0
InChI
InChI=1S/C20H35NO13S/c1-9(24)21-13-15(27)18(34-20-17(29)16(28)14(26)10(7-22)32-20)11(8-23)33-19(13)31-4-6-35-5-3-12(25)30-2/h10-11,13-20,22-23,26-29H,3-8H2,1-2H3,(H,21,24)
InChIKey
SOTZBTNFTFOSAI-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(OCCSCCC(=O)OC)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)NC(=O)C
Isomeric Smiles
CC(=O)NC1C(C(C(OC1OCCSCCC(=O)OC)CO)OC1C(C(C(C(O1)CO)O)O)O)O
Calculated Properties
JChem
Acid pKa
11.900638
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-3.7988026
LogD (pH = 7.4)
-3.7988153
Log P
-3.7988024
Molar Refractivity
116.9174
Polarizability
48.116352
Polar Surface Area
213.7
Rotatable Bonds
13
Lipinski's Rule of Five
false
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