Molecule

ID:12559

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₃S
Molecular Mass
179.23732
Exact Mass
179.06161428
Charge
0
InChI
InChI=1S/C6H13NO3S/c8-3-2-7-6-1-4-11(9,10)5-6/h6-8H,1-5H2
InChIKey
MPACUVIDHVFZBK-UHFFFAOYSA-N
Canonic Smiles
OCCNC1CCS(=O)(=O)C1
Isomeric Smiles
C1C(CS(=O)(=O)C1)NCCO
Calculated Properties
JChem
Acid pKa
15.601648
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-4.6812077
LogD (pH = 7.4)
-2.95095
Log P
-2.102897
Molar Refractivity
41.5367
Polarizability
17.447266
Polar Surface Area
66.4
Rotatable Bonds
3
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
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References
Bioactivity
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