Molecule

ID:63525

General Information
Structure
MolImage
Molecular Formula
C₇H₆IN₃
Molecular Mass
259.04711
Exact Mass
258.96064521
Charge
0
InChI
InChI=1S/C7H6IN3/c8-7-5-2-1-4(9)3-6(5)10-11-7/h1-3H,9H2,(H,10,11)
InChIKey
QSRGYTWPGHFSQH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)[nH]nc2I
Isomeric Smiles
n1[nH]c2cc(N)ccc2c1I
Calculated Properties
JChem
Acid pKa
13.680852
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4272833
LogD (pH = 7.4)
1.4288931
Log P
1.4289138
Molar Refractivity
53.8441
Polarizability
20.962738
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
No Data Available
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Molecule Details
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References
Bioactivity
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