Molecule

ID:117557

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₄N₃
Molecular Mass
221.1548928
Exact Mass
221.05761012
Charge
0
InChI
InChI=1S/C8H7F4N3/c9-6-2-1-4(15-7(13)14)3-5(6)8(10,11)12/h1-3H,(H4,13,14,15)
InChIKey
GSLRNVZNTBHIHZ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccc(c(c1)C(F)(F)F)F
Isomeric Smiles
c1(C(F)(F)F)c(ccc(NC(=N)N)c1)F
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.443427
LogD (pH = 7.4)
-0.19786891
Log P
1.9677893
Molar Refractivity
58.3819
Polarizability
16.29524
Polar Surface Area
61.9
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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