Molecule
ID:64573
General Information
Molecular Formula
C₆H₄INO₂
Molecular Mass
249.00593
Exact Mass
248.92867637
Charge
0
InChI
InChI=1S/C6H4INO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey
MJSNRTLYWDXHAQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccncc1I
Isomeric Smiles
c1(C(=O)O)c(I)cncc1
Calculated Properties
JChem
Acid pKa
3.5132139
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.64245987
LogD (pH = 7.4)
-2.0310447
Log P
1.3421007
Molar Refractivity
44.5198
Polarizability
17.213436
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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