Molecule

ID:4229

General Information
Structure
Molecular Formula
C₇H₄I₂O₃
Molecular Mass
389.9138
Exact Mass
389.82498999
Charge
0
InChI
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
InChIKey
DHZVWQPHNWDCFS-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(I)c(c(c1)C(=O)O)O
Isomeric Smiles
OC(=O)c1c(O)c(I)cc(I)c1
Calculated Properties
JChem
Acid pKa
2.5074565
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9529121
LogD (pH = 7.4)
0.32389992
Log P
3.8351524
Molar Refractivity
62.0201
Polarizability
24.269121
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.13
LOG S
-3.4
Solubility (Water)
1.55e-01 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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