Molecule

ID:42309

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆ClF₃N₂O
Molecular Mass
298.6477496
Exact Mass
298.01207516
Charge
0
InChI
InChI=1S/C13H6ClF3N2O/c14-11-5-9(13(15,16)17)7-19-12(11)20-10-3-1-8(6-18)2-4-10/h1-5,7H
InChIKey
JDXQSEAWZDUBOT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)Oc1ccc(cc1)C#N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1883073
LogD (pH = 7.4)
4.1883073
Log P
4.1883073
Molar Refractivity
66.9555
Polarizability
24.728104
Polar Surface Area
45.91
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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