Molecule

ID:104017

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀O₇S
Molecular Mass
320.3587
Exact Mass
320.09297398
Charge
0
InChI
InChI=1S/C13H20O7S/c1-6-10(18-7(2)14)11(19-8(3)15)12(20-9(4)16)13(17-6)21-5/h6,10-13H,1-5H3/t6-,10+,11+,12-,13+/m0/s1
InChIKey
JOLBZRHXWOHZNS-MCNNAKBESA-N
Canonic Smiles
CS[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)SC)OC(=O)C)OC(=O)C)OC(=O)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.7918647
LogD (pH = 7.4)
0.7918647
Log P
0.7918647
Molar Refractivity
72.7056
Polarizability
30.18906
Polar Surface Area
88.13
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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