Molecule

ID:63562

General Information
Structure
MolImage
Molecular Formula
C₆H₂I₃N₃
Molecular Mass
496.81359
Exact Mass
496.73829108
Charge
0
InChI
InChI=1S/C6H2I3N3/c7-3-1-4(8)6(9)5(2-3)11-12-10/h1-2H
InChIKey
AXDPVCGDWJNLCY-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1cc(I)cc(c1I)I
Isomeric Smiles
Ic1cc(c(c(c1)N=[N+]=[N-])I)I
Calculated Properties
JChem
Acid pKa
4.439148
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.07671
LogD (pH = 7.4)
5.0665455
Log P
5.180449
Molar Refractivity
76.4331
Polarizability
29.004105
Polar Surface Area
29.43
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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