Molecule

ID:50563

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClINO
Molecular Mass
269.46747
Exact Mass
268.91043947
Charge
0
InChI
InChI=1S/C6H5ClINO/c1-3-2-4(10)5(7)9-6(3)8/h2,10H,1H3
InChIKey
QJKYNGZBHYGYFO-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)c(nc1I)Cl
Isomeric Smiles
c1(c(nc(c(c1)O)Cl)I)C
Calculated Properties
JChem
Acid pKa
6.990281
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.73766
LogD (pH = 7.4)
2.221775
Log P
2.7511835
Molar Refractivity
49.8599
Polarizability
19.241293
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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