Molecule

ID:79446

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁Cl₂NO₄
Molecular Mass
340.15814
Exact Mass
339.0065132
Charge
0
InChI
InChI=1S/C15H11Cl2NO4/c1-9(19)11-3-5-15(14(7-11)18(20)21)22-8-10-2-4-12(16)13(17)6-10/h2-7H,8H2,1H3
InChIKey
DSHDOBQVSBMJGA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(c(c1)[N+](=O)[O-])OCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCc1cc(c(cc1)Cl)Cl)C(=O)C)[O-]
Calculated Properties
JChem
Acid pKa
15.91676
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.2457685
LogD (pH = 7.4)
4.2457685
Log P
4.2457685
Molar Refractivity
84.4709
Polarizability
31.90379
Polar Surface Area
72.12
Rotatable Bonds
5
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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