Molecule

ID:44034

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁F₆N₃
Molecular Mass
335.2476592
Exact Mass
335.08571669
Charge
0
InChI
InChI=1S/C14H11F6N3/c1-12(2,3)23-6-7(5-21)10-8(13(15,16)17)4-9(14(18,19)20)22-11(10)23/h4,6H,1-3H3
InChIKey
MCIOEDSQNXCDRH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(c2c1c(cc(n2)C(F)(F)F)C(F)(F)F)C(C)(C)C
Isomeric Smiles
c12n(cc(c1c(C(F)(F)F)cc(n2)C(F)(F)F)C#N)C(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.4970765
LogD (pH = 7.4)
4.4970765
Log P
4.4970765
Molar Refractivity
70.9395
Polarizability
25.619669
Polar Surface Area
41.61
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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