Molecule

ID:74340

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂I₂N₆O₄S
Molecular Mass
648.25762
Exact Mass
647.95127021
Charge
0
InChI
InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKey
XNACDNPGABUBFR-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.NC(=N)NCc1cccc(c1)I.NC(=N)NCc1cccc(c1)I
Isomeric Smiles
OS(=O)(=O)O.NC(=N)NCc1cc(I)ccc1.NC(=N)NCc1cc(I)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7212071
LogD (pH = 7.4)
-0.7162314
Log P
1.694188
Molar Refractivity
68.6085
Polarizability
22.160864
Polar Surface Area
61.9
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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