Molecule

ID:95757

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀ClF₃N₂O₂
Molecular Mass
412.8332096
Exact Mass
412.11654023
Charge
0
InChI
InChI=1S/C20H20ClF3N2O2/c1-26-19(21)16(18(25-26)20(22,23)24)11-12-17(27)28-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3
InChIKey
XXXUHBXIFUFGRO-UHFFFAOYSA-N
Canonic Smiles
O=C(Oc1ccc(cc1)C1CCCCC1)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
n1c(c(c(n1C)Cl)/C=C/C(=O)Oc1ccc(cc1)C1CCCCC1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.2988753
LogD (pH = 7.4)
6.2988753
Log P
6.2988753
Molar Refractivity
113.1092
Polarizability
37.868484
Polar Surface Area
44.12
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
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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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