Molecule

ID:55919

General Information
Structure
MolImage
Molecular Formula
C₇H₄I₃NO₂
Molecular Mass
514.82557
Exact Mass
514.73762237
Charge
0
InChI
InChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)
InChIKey
QMQFFHSJUJDRPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(I)cc(c(c1I)N)I
Isomeric Smiles
c1(c(c(c(cc1I)I)N)I)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1930504
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2926854
LogD (pH = 7.4)
0.13985313
Log P
3.5887363
Molar Refractivity
78.1021
Polarizability
30.328848
Polar Surface Area
63.32
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
No Data Available
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Molecule Details
References
Bioactivity
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