Molecule

ID:41666

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClF₃N₂
Molecular Mass
246.6162496
Exact Mass
246.01716054
Charge
0
InChI
InChI=1S/C10H6ClF3N2/c11-9-6(4-15)7(10(12,13)14)3-8(16-9)5-1-2-5/h3,5H,1-2H2
InChIKey
PTRGOELLIOIXBJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)nc(cc1C(F)(F)F)C1CC1
Isomeric Smiles
c1(cc(nc(c1C#N)Cl)C1CC1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2249062
LogD (pH = 7.4)
3.2249062
Log P
3.2249062
Molar Refractivity
53.4532
Polarizability
19.262028
Polar Surface Area
36.68
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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