Molecule

ID:19182

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₂O₄S
Molecular Mass
222.26206
Exact Mass
222.06742794
Charge
0
InChI
InChI=1S/C7H14N2O4S/c1-8(2)14(12,13)9-5-3-4-6(9)7(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKey
GLGPSEIQGWMHBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)N(C)C
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCC1)N(C)C
Calculated Properties
JChem
Acid pKa
3.431705
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.0584219
LogD (pH = 7.4)
-4.3956356
Log P
-1.0008626
Molar Refractivity
49.7993
Polarizability
20.415617
Polar Surface Area
77.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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