Molecule

ID:2112

General Information
Structure
MolImage
Molecular Formula
C₆H₁₅NO₆S
Molecular Mass
229.2514
Exact Mass
229.06200821
Charge
0
InChI
InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)
InChIKey
JOCBASBOOFNAJA-UHFFFAOYSA-N
Canonic Smiles
OCC(NCCS(=O)(=O)O)(CO)CO
Isomeric Smiles
OCC(CO)(CO)NCCS(=O)(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.56
LogD (pH = 5.5)
-4.48
Log P
-4.48
Rotatable Bonds
7
H Donor
5
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
-1.53
Polar Surface Area
127.09
Polarizability
21.23
Molar Refractivity
47.82
LOG S
1.48
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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