Molecule

ID:125342

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂I₃NO₂
Molecular Mass
606.96399
Exact Mass
606.80022263
Charge
0
InChI
InChI=1S/C14H12I3NO2/c15-10-7-9(1-2-13(10)19)20-14-11(16)5-8(3-4-18)6-12(14)17/h1-2,5-7,19H,3-4,18H2
InChIKey
KIXGKGGCXPSNDX-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
Isomeric Smiles
Ic1cc(Oc2c(I)cc(cc2I)CCN)ccc1O
Calculated Properties
JChem
Acid pKa
8.520179
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4073346
LogD (pH = 7.4)
3.4769905
Log P
4.4283667
Molar Refractivity
107.5956
Polarizability
42.26066
Polar Surface Area
55.48
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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