Molecule

ID:91214

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁I₂NO₃
Molecular Mass
447.00818
Exact Mass
446.88283922
Charge
0
InChI
InChI=1S/C10H11I2NO3/c1-16-10(15)8(13)4-5-2-6(11)9(14)7(12)3-5/h2-3,8,14H,4,13H2,1H3/t8-/m0/s1
InChIKey
TWUDQOSVGDGRHW-QMMMGPOBSA-N
Canonic Smiles
COC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)N
Isomeric Smiles
N[C@@H](Cc1cc(c(c(c1)I)O)I)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.435166
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3355551
LogD (pH = 7.4)
2.29753
Log P
2.3354793
Molar Refractivity
78.5913
Polarizability
31.314302
Polar Surface Area
72.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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