Molecule

ID:54408

General Information
Structure
MolImage
Molecular Formula
C₆H₄IN₃
Molecular Mass
245.02053
Exact Mass
244.94499514
Charge
0
InChI
InChI=1S/C6H4IN3/c7-5-2-9-6-4(5)1-8-3-10-6/h1-3H,(H,8,9,10)
InChIKey
IZYCEYOIUVOAQW-UHFFFAOYSA-N
Canonic Smiles
Ic1c[nH]c2c1cncn2
Isomeric Smiles
n1cnc2c(c1)c(c[nH]2)I
Calculated Properties
JChem
Acid pKa
13.041915
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0959977
LogD (pH = 7.4)
1.4379176
Log P
1.444904
Molar Refractivity
47.1239
Polarizability
18.316143
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
References
Bioactivity
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