Molecule

ID:67218

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉IN₂O
Molecular Mass
324.11713
Exact Mass
323.97596092
Charge
0
InChI
InChI=1S/C12H9IN2O/c13-10-7-4-8-14-11(10)12(16)15-9-5-2-1-3-6-9/h1-8H,(H,15,16)
InChIKey
DZJRPHHTMVPHBE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ncccc1I)Nc1ccccc1
Isomeric Smiles
c1(c(cccn1)I)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
10.832558
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.162251
LogD (pH = 7.4)
3.1621006
Log P
3.162253
Molar Refractivity
72.4251
Polarizability
27.162529
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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