Molecule

ID:40458

General Information
Structure
Molecular Formula
C₁₂H₈Cl₅N₃O₂
Molecular Mass
403.47582
Exact Mass
400.90591491
Charge
0
InChI
InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3
InChIKey
FIWKLHUQALDXLJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(c(n1)C(Cl)(Cl)Cl)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(nc(nn1c1cc(c(cc1)Cl)Cl)C(=O)OCC)C(Cl)(Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.0731344
LogD (pH = 7.4)
5.0731344
Log P
5.0731344
Molar Refractivity
89.5935
Polarizability
34.24764
Polar Surface Area
57.01
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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