Molecule

ID:63524

General Information
Structure
MolImage
Molecular Formula
C₇H₆IN₃
Molecular Mass
259.04711
Exact Mass
258.96064521
Charge
0
InChI
InChI=1S/C7H6IN3/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,9H2,(H,10,11)
InChIKey
HORRIHWEYDDYST-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(I)n[nH]2
Isomeric Smiles
c12c(n[nH]c1ccc(c2)N)I
Calculated Properties
JChem
Acid pKa
11.900565
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4278098
LogD (pH = 7.4)
1.4288865
Log P
1.4289138
Molar Refractivity
53.8441
Polarizability
20.964043
Polar Surface Area
54.7
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
No Data Available
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Molecule Details
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References
Bioactivity
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