Molecule

ID:29167

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈FNO
Molecular Mass
259.3186232
Exact Mass
259.13724242
Charge
0
InChI
InChI=1S/C16H18FNO/c1-12-6-5-7-14(10-12)19-13(2)11-18-16-9-4-3-8-15(16)17/h3-10,13,18H,11H2,1-2H3
InChIKey
YFRFLTBKKYMOQD-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cccc(c1)C)CNc1ccccc1F
Isomeric Smiles
N(c1c(F)cccc1)CC(Oc1cc(ccc1)C)C
Calculated Properties
JChem
Acid pKa
16.306065
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.162143
LogD (pH = 7.4)
4.162764
Log P
4.1627717
Molar Refractivity
76.4804
Polarizability
28.678413
Polar Surface Area
21.26
Rotatable Bonds
5
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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