Molecule

ID:120730

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆N₂O₆S
Molecular Mass
256.27674
Exact Mass
256.07290724
Charge
0
InChI
InChI=1S/C5H14N2O2S.C2H2O4/c1-5(2)7-10(8,9)4-3-6;3-1(4)2(5)6/h5,7H,3-4,6H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
JXFDSPMFGMOJQP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCCS(=O)(=O)NC(C)C
Isomeric Smiles
S(=O)(=O)(NC(C)C)CCN.C(=O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
12.185521
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.8719656
LogD (pH = 7.4)
-2.265517
Log P
-1.1829851
Molar Refractivity
40.2046
Polarizability
16.818632
Polar Surface Area
72.19
Rotatable Bonds
4
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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