Molecule

ID:63161

General Information
Structure
Molecular Formula
C₁₂H₁₈FN₃
Molecular Mass
223.2898232
Exact Mass
223.14847581
Charge
0
InChI
InChI=1S/C12H18FN3/c1-2-15-5-7-16(8-6-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3
InChIKey
IRLDCHVGDGNGFK-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)c1ccc(cc1F)N
Isomeric Smiles
c1(N2CCN(CC)CC2)c(F)cc(N)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5050051
LogD (pH = 7.4)
1.2062417
Log P
1.5989932
Molar Refractivity
66.2021
Polarizability
24.108091
Polar Surface Area
32.5
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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