Molecule

ID:31621

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂FNO
Molecular Mass
169.1960832
Exact Mass
169.09029223
Charge
0
InChI
InChI=1S/C9H12FNO/c1-11-6-7-12-9-5-3-2-4-8(9)10/h2-5,11H,6-7H2,1H3
InChIKey
MLIZRZUCXFNJMI-UHFFFAOYSA-N
Canonic Smiles
CNCCOc1ccccc1F
Isomeric Smiles
c1(c(OCCNC)cccc1)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5693996
LogD (pH = 7.4)
-0.4266862
Log P
1.593873
Molar Refractivity
45.462
Polarizability
17.713785
Polar Surface Area
21.26
Rotatable Bonds
4
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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