Molecule

ID:103572

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂I₃NO₄
Molecular Mass
650.97349
Exact Mass
650.79005187
Charge
0
InChI
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)
InChIKey
AUYYCJSJGJYCDS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N
Isomeric Smiles
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
Calculated Properties
JChem
Acid pKa
0.30246884
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.798151
LogD (pH = 7.4)
2.7648876
Log P
2.798505
Molar Refractivity
113.4255
Polarizability
44.90148
Polar Surface Area
92.78
Rotatable Bonds
5
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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