Molecule

ID:3264

General Information
Structure
Molecular Formula
C₁₄H₉I₃O₄
Molecular Mass
621.93227
Exact Mass
621.76350277
Charge
0
InChI
InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
InChIKey
UOWZUVNAGUAEQC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
Isomeric Smiles
OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Calculated Properties
JChem
Acid pKa
2.3093042
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5670555
LogD (pH = 7.4)
2.0469651
Log P
5.594549
Molar Refractivity
105.6748
Polarizability
41.619083
Polar Surface Area
66.76
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.27
LOG S
-5.06
Solubility (Water)
5.39e-03 g/l
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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