Molecule
ID:42878
General Information
Molecular Formula
C₆H₃ClINO₂
Molecular Mass
283.45099
Exact Mass
282.88970402
Charge
0
InChI
InChI=1S/C6H3ClINO2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2H,(H,10,11)
InChIKey
PGYDTSFRXGYMNF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(c(c1)I)Cl
Isomeric Smiles
c1(C(=O)O)cc(c(nc1)Cl)I
Calculated Properties
JChem
Acid pKa
3.7191393
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3860038
LogD (pH = 7.4)
-1.1313398
Log P
2.1663227
Molar Refractivity
50.3859
Polarizability
19.292898
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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