Molecule

ID:118025

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅FN₂
Molecular Mass
218.2700032
Exact Mass
218.12192671
Charge
0
InChI
InChI=1S/C13H15FN2/c1-9-7-11(8-15)10(2)16(9)13-5-3-12(14)4-6-13/h3-7H,8,15H2,1-2H3
InChIKey
KKENKFHPJRDRLB-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(n(c1C)c1ccc(cc1)F)C
Isomeric Smiles
n1(c(cc(c1C)CN)C)c1ccc(cc1)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.5021793
LogD (pH = 7.4)
-0.28764606
Log P
1.8475
Molar Refractivity
74.7996
Polarizability
24.85326
Polar Surface Area
30.95
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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