Molecule

ID:95280

General Information
Structure
Molecular Formula
C₁₈H₁₄Cl₂F₆N₂O
Molecular Mass
459.2129792
Exact Mass
458.03873776
Charge
0
InChI
InChI=1S/C18H14Cl2F6N2O/c1-9-4-3-5-10(2)14(9)27-15(29)16(19,20)28-13-7-11(17(21,22)23)6-12(8-13)18(24,25)26/h3-8,28H,1-2H3,(H,27,29)
InChIKey
JPDQEQXVOWQVKT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(Cl)Cl)Nc1c(C)cccc1C
Isomeric Smiles
N(c1c(cccc1C)C)C(=O)C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(Cl)Cl
Calculated Properties
JChem
Acid pKa
8.561451
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.7063813
LogD (pH = 7.4)
6.6792703
Log P
6.7067394
Molar Refractivity
103.0284
Polarizability
35.781605
Polar Surface Area
41.13
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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