Molecule

ID:87916

General Information
Structure
MolImage
Molecular Formula
C₅H₄IN₅
Molecular Mass
261.02323
Exact Mass
260.95114315
Charge
0
InChI
InChI=1S/C5H4IN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
InChIKey
CQYPNVKLVHHOSJ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(I)c2c(n1)nc[nH]2
Isomeric Smiles
n1c(c2c(nc1N)nc[nH]2)I
Calculated Properties
JChem
Acid pKa
10.165716
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.47224084
LogD (pH = 7.4)
0.47172025
Log P
0.47239035
Molar Refractivity
50.9226
Polarizability
18.806787
Polar Surface Area
80.48
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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