Molecule

ID:42709

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClINO₂
Molecular Mass
297.47757
Exact Mass
296.90535409
Charge
0
InChI
InChI=1S/C7H5ClINO2/c1-12-7(11)5-2-4(9)3-10-6(5)8/h2-3H,1H3
InChIKey
XJAILSCNCPJQPH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(I)cnc1Cl
Isomeric Smiles
c1(c(ncc(c1)I)Cl)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5122166
LogD (pH = 7.4)
2.5122166
Log P
2.5122166
Molar Refractivity
55.155
Polarizability
21.282007
Polar Surface Area
39.19
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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