Molecule

ID:65612

General Information
Structure
Molecular Formula
C₅H₄ClIN₂
Molecular Mass
254.45613
Exact Mass
253.91077382
Charge
0
InChI
InChI=1S/C5H4ClIN2/c6-5-3(7)1-2-4(8)9-5/h1-2H,(H2,8,9)
InChIKey
LTQCXIAUNZHCCC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(n1)Cl)I
Isomeric Smiles
c1c(nc(c(c1)I)Cl)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2742414
LogD (pH = 7.4)
2.274271
Log P
2.2742712
Molar Refractivity
48.1436
Polarizability
17.911339
Polar Surface Area
38.91
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
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Molecule Details
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References
Bioactivity
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