Molecule

ID:40992

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀ClF₃N₂O
Molecular Mass
326.7009096
Exact Mass
326.04337529
Charge
0
InChI
InChI=1S/C15H10ClF3N2O/c1-22-11-4-2-9(3-5-11)12(7-20)14-13(16)6-10(8-21-14)15(17,18)19/h2-6,8,12H,1H3
InChIKey
OJPMQXDPMGPQGW-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ncc(cc1Cl)C(F)(F)F)c1ccc(cc1)OC
Isomeric Smiles
c1(cc(c(nc1)C(c1ccc(cc1)OC)C#N)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.291841
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8381164
LogD (pH = 7.4)
3.8375766
Log P
3.838133
Molar Refractivity
75.7272
Polarizability
28.131516
Polar Surface Area
45.91
Rotatable Bonds
4
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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