Molecule

ID:95743

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClF₃N₃
Molecular Mass
301.6947496
Exact Mass
301.05935971
Charge
0
InChI
InChI=1S/C13H11ClF3N3/c1-8-3-5-9(6-4-8)18-7-10-11(13(15,16)17)19-20(2)12(10)14/h3-7H,1-2H3
InChIKey
GWUMFKNZALDMEZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)/N=C/c1c(Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
n1c(c(c(n1C)Cl)/C=N/c1ccc(cc1)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.371535
LogD (pH = 7.4)
4.3715425
Log P
4.3715425
Molar Refractivity
85.7398
Polarizability
25.896643
Polar Surface Area
30.18
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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