Molecule

ID:45024

General Information
Structure
MolImage
Molecular Formula
C₈H₈INO₂
Molecular Mass
277.05909
Exact Mass
276.9599765
Charge
0
InChI
InChI=1S/C8H8INO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKey
WFKOJKHXWWNXPK-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(C)c(c(c1)C(=O)O)N
Isomeric Smiles
c1(c(c(cc(c1)I)C)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.6477566
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9274875
LogD (pH = 7.4)
0.15873234
Log P
2.8942688
Molar Refractivity
56.4183
Polarizability
20.874046
Polar Surface Area
63.32
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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