Molecule

ID:100759

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClF₃N₂O
Molecular Mass
290.6688096
Exact Mass
290.04337529
Charge
0
InChI
InChI=1S/C12H10ClF3N2O/c1-6(2)18-9-4-3-7(10(13)19)5-8(9)17-11(18)12(14,15)16/h3-6H,1-2H3
InChIKey
XNPSIQMTHTWBQQ-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccc2c(c1)nc(n2C(C)C)C(F)(F)F
Isomeric Smiles
n1c(C(F)(F)F)n(c2c1cc(cc2)C(=O)Cl)C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7028172
LogD (pH = 7.4)
3.7028682
Log P
3.702869
Molar Refractivity
65.5982
Polarizability
25.00467
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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