Molecule

ID:101969

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClF₃N₂
Molecular Mass
224.6107296
Exact Mass
224.03281061
Charge
0
InChI
InChI=1S/C8H7F3N2.ClH/c9-8(10,11)6-3-1-5(2-4-6)7(12)13;/h1-4H,(H3,12,13);1H
InChIKey
DKIFMADLURULQV-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc(cc1)C(F)(F)F.Cl
Isomeric Smiles
C(c1ccc(C(=N)N)cc1)(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.6437505
LogD (pH = 7.4)
-0.63248485
Log P
1.7715628
Molar Refractivity
53.7042
Polarizability
15.206565
Polar Surface Area
49.87
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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