Molecule

ID:53588

General Information
Structure
MolImage
Molecular Formula
C₇H₁₇NO₆S
Molecular Mass
243.27798
Exact Mass
243.07765827
Charge
0
InChI
InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)
InChIKey
YNLCVAQJIKOXER-UHFFFAOYSA-N
Canonic Smiles
OCC(NCCCS(=O)(=O)O)(CO)CO
Isomeric Smiles
S(=O)(=O)(O)CCCNC(CO)(CO)CO
Calculated Properties
JChem
Acid pKa
-0.89833564
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.4181337
LogD (pH = 7.4)
-4.4420524
Log P
-4.417834
Molar Refractivity
52.6818
Polarizability
21.874325
Polar Surface Area
127.09
Rotatable Bonds
8
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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