Molecule

ID:89199

General Information
Structure
MolImage
Molecular Formula
C₈H₈INO₂
Molecular Mass
277.05909
Exact Mass
276.9599765
Charge
0
InChI
InChI=1S/C8H8INO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKey
NNXVARLKWUFGGG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(I)ccc1N
Isomeric Smiles
O=C(c1c(ccc(c1)I)N)OC
Calculated Properties
JChem
Acid pKa
19.13925
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7266817
LogD (pH = 7.4)
2.7267406
Log P
2.7267413
Molar Refractivity
56.1462
Polarizability
21.164873
Polar Surface Area
52.32
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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