Molecule

ID:53290

General Information
Structure
MolImage
Molecular Formula
C₄H₄IN₃
Molecular Mass
220.99913
Exact Mass
220.94499514
Charge
0
InChI
InChI=1S/C4H4IN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)
InChIKey
QHEUBRHRIJMZOR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nn1)I
Isomeric Smiles
c1cc(nnc1N)I
Calculated Properties
JChem
Acid pKa
19.628403
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5020895
LogD (pH = 7.4)
0.5028573
Log P
0.5028671
Molar Refractivity
41.8489
Polarizability
15.160325
Polar Surface Area
51.8
Rotatable Bonds
0
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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