Molecule

ID:34266

General Information
Structure
MolImage
Molecular Formula
C₈H₂₀N₆O₄S
Molecular Mass
296.3472
Exact Mass
296.12667415
Charge
0
InChI
InChI=1S/2C4H9N3.H2O4S/c2*5-4(6)7-3-1-2-3;1-5(2,3)4/h2*3H,1-2H2,(H4,5,6,7);(H2,1,2,3,4)
InChIKey
TWFCSULVULHFGH-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.NC(=N)NC1CC1.NC(=N)NC1CC1
Isomeric Smiles
C(=N)(NC1CC1)N.OS(=O)(=O)O.C(=N)(NC1CC1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.9091158
LogD (pH = 7.4)
-2.9084785
Log P
-0.49366507
Molar Refractivity
37.8446
Polarizability
10.38061
Polar Surface Area
61.9
Rotatable Bonds
2
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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