Molecule

ID:130282

General Information
Structure
MolImage
Molecular Formula
C₆H₁₇N₃O₁₀S
Molecular Mass
323.27828
Exact Mass
323.06346476
Charge
0
InChI
InChI=1S/3C2H5NO2.H2O4S/c3*3-1-2(4)5;1-5(2,3)4/h3*1,3H2,(H,4,5);(H2,1,2,3,4)
InChIKey
GZXOHHPYODFEGO-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O
Isomeric Smiles
O=C(O)CN.O=S(=O)(O)O.O=C(O)CN.O=C(O)CN
Calculated Properties
JChem
Acid pKa
2.307457
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.4094565
LogD (pH = 7.4)
-3.4150424
Log P
-3.4094596
Molar Refractivity
16.0034
Polarizability
6.549665
Polar Surface Area
63.32
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
References
Bioactivity
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