Molecule

ID:90449

General Information
Structure
MolImage
Molecular Formula
C₈H₇IN₂
Molecular Mass
258.05905
Exact Mass
257.96539623
Charge
0
InChI
InChI=1S/C8H7IN2/c1-5-2-3-6-7(4-5)10-11-8(6)9/h2-4H,1H3,(H,10,11)
InChIKey
LCBIAXZUZKSIHA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]nc2I
Isomeric Smiles
[nH]1c2cc(ccc2c(n1)I)C
Calculated Properties
JChem
Acid pKa
11.435156
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7712598
LogD (pH = 7.4)
2.771222
Log P
2.7712612
Molar Refractivity
54.1849
Polarizability
21.539371
Polar Surface Area
28.68
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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