Molecule

ID:44035

General Information
Structure
Molecular Formula
C₁₃H₁₀F₆N₄
Molecular Mass
336.2357192
Exact Mass
336.08096566
Charge
0
InChI
InChI=1S/C13H10F6N4/c1-11(2,3)23-5-6(4-20)7-8(12(14,15)16)21-10(13(17,18)19)22-9(7)23/h5H,1-3H3
InChIKey
ROIGHMRWAWPPOY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(c2c1c(nc(n2)C(F)(F)F)C(F)(F)F)C(C)(C)C
Isomeric Smiles
c12c(c(cn1C(C)(C)C)C#N)c(nc(n2)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.362387
LogD (pH = 7.4)
4.362387
Log P
4.362387
Molar Refractivity
69.4216
Polarizability
24.87541
Polar Surface Area
54.5
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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