Molecule

ID:96595

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₀Cl₂F₂N₂O₄
Molecular Mass
439.1965064
Exact Mass
437.99856861
Charge
0
InChI
InChI=1S/C19H10Cl2F2N2O4/c20-10-5-8-15(11(21)9-10)29-16-4-2-1-3-13(16)24-19(26)17-12(22)6-7-14(18(17)23)25(27)28/h1-9H,(H,24,26)
InChIKey
LNFLCDKMEVZBIT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Oc1ccccc1NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccccc1Oc1c(cc(cc1)Cl)Cl)F)[O-]
Calculated Properties
JChem
Acid pKa
8.724392
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.998649
LogD (pH = 7.4)
5.9798145
Log P
5.998895
Molar Refractivity
105.1994
Polarizability
38.48994
Polar Surface Area
84.15
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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