Molecule

ID:132803

General Information
Structure
MolImage
Molecular Formula
C₈H₁₉NO₆S
Molecular Mass
257.30456
Exact Mass
257.09330833
Charge
0
InChI
InChI=1S/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)
InChIKey
VFTZCDVTMZWNBF-UHFFFAOYSA-N
Canonic Smiles
OCC(NCCCCS(=O)(=O)O)(CO)CO
Isomeric Smiles
C(CCS(=O)(=O)O)CNC(CO)(CO)CO
Calculated Properties
JChem
Acid pKa
-0.78573775
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.9005725
LogD (pH = 7.4)
-3.9095905
Log P
-3.9004667
Molar Refractivity
57.3264
Polarizability
23.684122
Polar Surface Area
127.09
Rotatable Bonds
9
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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