Molecule

ID:54176

General Information
Structure
MolImage
Molecular Formula
C₇H₆INO₃
Molecular Mass
279.03191
Exact Mass
278.93924106
Charge
0
InChI
InChI=1S/C7H6INO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
InChIKey
LGUKGFMYVHZDEB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(I)cnc1O
Isomeric Smiles
c1(cnc(c(c1)C(=O)OC)O)I
Calculated Properties
JChem
Acid pKa
11.149068
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.628886
LogD (pH = 7.4)
2.628811
Log P
2.628887
Molar Refractivity
51.5833
Polarizability
19.932678
Polar Surface Area
59.42
Rotatable Bonds
2
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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