Molecule

ID:54388

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₄N₃
Molecular Mass
245.1762928
Exact Mass
245.05761012
Charge
0
InChI
InChI=1S/C10H7F4N3/c11-7-8(16-17-9(7)15)5-2-1-3-6(4-5)10(12,13)14/h1-4H,(H3,15,16,17)
InChIKey
DXUUYLPXUMGOGX-UHFFFAOYSA-N
Canonic Smiles
Fc1c(N)[nH]nc1c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(c(n[nH]c1N)c1cc(C(F)(F)F)ccc1)F
Calculated Properties
JChem
Acid pKa
13.299822
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5911741
LogD (pH = 7.4)
2.5914173
Log P
2.591421
Molar Refractivity
54.6534
Polarizability
20.089025
Polar Surface Area
54.7
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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