Molecule

ID:61887

General Information
Structure
MolImage
Molecular Formula
C₈H₈INO₄
Molecular Mass
309.05789
Exact Mass
308.94980574
Charge
0
InChI
InChI=1S/C8H8INO4/c1-2-14-8(13)4-3-10-7(12)5(9)6(4)11/h3H,2H2,1H3,(H2,10,11,12)
InChIKey
NAEVKPUTXWCATO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(c(c1O)I)O
Isomeric Smiles
c1(c(c(c(nc1)O)I)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.028156
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6820037
LogD (pH = 7.4)
2.6722386
Log P
2.6821296
Molar Refractivity
58.3128
Polarizability
22.453192
Polar Surface Area
79.65
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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