Molecule

ID:100677

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₁₃IN₂
Molecular Mass
568.1156116
Exact Mass
567.96811319
Charge
0
InChI
InChI=1S/C13H10F13IN2/c14-8(15,1-6-3-29(5-28)4-7(6)2-27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,1-4H2
InChIKey
WQEMREJSEOLXRY-UHFFFAOYSA-N
Canonic Smiles
ICC1CN(CC1CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C#N
Isomeric Smiles
N1(C#N)CC(CC(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)C(C1)CI
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.8092723
LogD (pH = 7.4)
5.8092723
Log P
5.8092723
Molar Refractivity
79.6822
Polarizability
29.723877
Polar Surface Area
27.03
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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