Molecule

ID:51782

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁FN₂
Molecular Mass
226.2489432
Exact Mass
226.09062658
Charge
0
InChI
InChI=1S/C14H11FN2/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8,17H,10H2
InChIKey
NKOTUUJDQUDUQH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1F)NCc1ccccc1
Isomeric Smiles
c1(C#N)c(NCc2ccccc2)cccc1F
Calculated Properties
JChem
Acid pKa
16.25787
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1692393
LogD (pH = 7.4)
3.1692946
Log P
3.169295
Molar Refractivity
66.8024
Polarizability
24.381586
Polar Surface Area
35.82
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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