Molecule

ID:58694

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₂O₄S
Molecular Mass
222.26206
Exact Mass
222.06742794
Charge
0
InChI
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
InChIKey
ILRYLPWNYFXEMH-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)CCSCC(C(=O)O)N
Isomeric Smiles
C(CSCCC(N)C(=O)O)(N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.83
LogD (pH = 5.5)
-5.82
Log P
-5.82
Rotatable Bonds
7
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
1.79
Polar Surface Area
126.64
Polarizability
22.24
Molar Refractivity
51.57
LOG S
-0.80
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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