Molecule

ID:61744

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClF₃N₂
Molecular Mass
246.6162496
Exact Mass
246.01716054
Charge
0
InChI
InChI=1S/C10H6ClF3N2/c11-8-5-7(10(12,13)14)6-15-9(8)16-3-1-2-4-16/h1-6H
InChIKey
VTPAUOGNKCCAMU-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1n1cccc1)C(F)(F)F
Isomeric Smiles
c1(ncc(C(F)(F)F)cc1Cl)n1cccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.349208
LogD (pH = 7.4)
3.349299
Log P
3.3493
Molar Refractivity
64.7455
Polarizability
19.87878
Polar Surface Area
17.82
Rotatable Bonds
2
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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