Molecule

ID:87510

General Information
Structure
MolImage
Molecular Formula
C₇H₆IN₃
Molecular Mass
259.04711
Exact Mass
258.96064521
Charge
0
InChI
InChI=1S/C7H6IN3/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H3,9,10,11)
InChIKey
GBUVSJWTWOWRSL-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc2c(c1)c(N)n[nH]2
Isomeric Smiles
[nH]1c2ccc(cc2c(n1)N)I
Calculated Properties
JChem
Acid pKa
15.234721
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9896345
LogD (pH = 7.4)
1.9907693
Log P
1.9907837
Molar Refractivity
54.4495
Polarizability
20.863262
Polar Surface Area
54.7
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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