Molecule

ID:63226

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClIN₃
Molecular Mass
279.46559
Exact Mass
278.90602279
Charge
0
InChI
InChI=1S/C6H3ClIN3/c7-6-10-1-3-4(8)2-9-5(3)11-6/h1-2H,(H,9,10,11)
InChIKey
CPGBAXNIILKLJF-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc2c(n1)[nH]cc2I
Isomeric Smiles
c12nc(Cl)ncc1c(I)c[nH]2
Calculated Properties
JChem
Acid pKa
12.801635
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3449702
LogD (pH = 7.4)
2.3533447
Log P
2.3534544
Molar Refractivity
52.6225
Polarizability
20.423904
Polar Surface Area
41.57
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
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References
Bioactivity
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