Molecule

ID:57367

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃FN₂
Molecular Mass
168.2113232
Exact Mass
168.10627665
Charge
0
InChI
InChI=1S/C9H13FN2/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,12H,5-7,11H2
InChIKey
LTXQTRFSFVWMJB-UHFFFAOYSA-N
Canonic Smiles
NCCNCc1ccc(cc1)F
Isomeric Smiles
c1c(ccc(c1)CNCCN)F
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.524221
LogD (pH = 7.4)
-1.3498337
Log P
0.8773128
Molar Refractivity
47.4722
Polarizability
18.549515
Polar Surface Area
38.05
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
No Data Available
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Molecule Details
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References
Bioactivity
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