Molecule

ID:34267

General Information
Structure
MolImage
Molecular Formula
C₈H₂₄N₆O₆S
Molecular Mass
332.37776
Exact Mass
332.14780352
Charge
0
InChI
InChI=1S/2C4H11N3O.H2O4S/c2*1-8-3-2-7-4(5)6;1-5(2,3)4/h2*2-3H2,1H3,(H4,5,6,7);(H2,1,2,3,4)
InChIKey
QHNIBXMWLLWKET-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.COCCNC(=N)N.COCCNC(=N)N
Isomeric Smiles
C(=N)(NCCOC)N.OS(=O)(=O)O.C(=N)(NCCOC)N
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.4216466
LogD (pH = 7.4)
-3.4202902
Log P
-1.0062051
Molar Refractivity
41.6769
Polarizability
11.826721
Polar Surface Area
71.13
Rotatable Bonds
6
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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