Molecule

ID:84490

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂IN₃
Molecular Mass
392.02249
Exact Mass
390.91400063
Charge
0
InChI
InChI=1S/C12H8Cl2IN3/c13-11-5-8(6-12(14)17-11)7-16-18-10-3-1-9(15)2-4-10/h1-7,18H
InChIKey
NDNJGQBKWONSAA-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)N/N=C/c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)/C=N/Nc1ccc(cc1)I)Cl
Calculated Properties
JChem
Acid pKa
17.030573
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.157663
LogD (pH = 7.4)
5.160193
Log P
5.1603284
Molar Refractivity
87.3175
Polarizability
31.815863
Polar Surface Area
37.28
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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