Molecule

ID:42876

General Information
Structure
Molecular Formula
C₆H₄INO₃
Molecular Mass
265.00533
Exact Mass
264.92359099
Charge
0
InChI
InChI=1S/C6H4INO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
InChIKey
WIUHBFOGCTVLEH-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc(c(c1)C(=O)O)O
Isomeric Smiles
c1(c(ncc(c1)I)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4435441
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.23700063
LogD (pH = 7.4)
-1.1085423
Log P
2.282993
Molar Refractivity
46.8142
Polarizability
17.944077
Polar Surface Area
70.42
Rotatable Bonds
1
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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