Molecule

ID:116994

General Information
Structure
Molecular Formula
C₁₀H₉F₃N₄
Molecular Mass
242.2004696
Exact Mass
242.07793097
Charge
0
InChI
InChI=1S/C10H9F3N4/c11-10(12,13)9-16-15-8(6-14)17(9)7-4-2-1-3-5-7/h1-5H,6,14H2
InChIKey
CAVXIVWEZDUGTQ-UHFFFAOYSA-N
Canonic Smiles
NCc1nnc(n1c1ccccc1)C(F)(F)F
Isomeric Smiles
c1(n(c(nn1)CN)c1ccccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6015698
LogD (pH = 7.4)
0.13505529
Log P
0.7152
Molar Refractivity
67.4739
Polarizability
21.015852
Polar Surface Area
56.73
Rotatable Bonds
3
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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