Molecule

ID:83360

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁NO₅S
Molecular Mass
279.35314
Exact Mass
279.11404378
Charge
0
InChI
InChI=1S/C11H21NO5S/c1-12(2,7-5-11-18(14,15)16)6-3-4-9-17-10-8-13/h13H,5-11H2,1-2H3
InChIKey
CRXLPJIICVJRTC-UHFFFAOYSA-N
Canonic Smiles
OCCOCC#CC[N+](CCCS(=O)(=O)[O-])(C)C
Isomeric Smiles
S(=O)(=O)([O-])CCC[N+](CC#CCOCCO)(C)C
Calculated Properties
JChem
Acid pKa
-1.2066072
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.1315491
LogD (pH = 7.4)
-3.1315491
Log P
-3.1574776
Molar Refractivity
80.2309
Polarizability
27.28619
Polar Surface Area
86.66
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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