Molecule

ID:107698

General Information
Structure
MolImage
Molecular Formula
C₇H₅I₂NO₂
Molecular Mass
388.92904
Exact Mass
388.84097441
Charge
0
InChI
InChI=1S/C7H5I2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
InChIKey
RFIBDMCPIREZKC-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(I)c(c(c1)C(=O)O)N
Isomeric Smiles
Nc1c(I)cc(I)cc1C(=O)O
Calculated Properties
JChem
Acid pKa
4.4259605
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1842759
LogD (pH = 7.4)
0.42799854
Log P
3.3097918
Molar Refractivity
64.7396
Polarizability
24.705202
Polar Surface Area
63.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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