Molecule

ID:84306

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂IN₃O
Molecular Mass
408.02189
Exact Mass
406.90891525
Charge
0
InChI
InChI=1S/C12H8Cl2IN3O/c13-10-5-7(6-11(14)16-10)12(19)18-17-9-3-1-8(15)2-4-9/h1-6,17H,(H,18,19)
InChIKey
OFFBTVQGBSOROM-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)NNC(=O)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)NNc1ccc(cc1)I)Cl
Calculated Properties
JChem
Acid pKa
12.560971
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.2858047
LogD (pH = 7.4)
4.2858024
Log P
4.2858047
Molar Refractivity
87.7548
Polarizability
32.21976
Polar Surface Area
54.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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