Molecule

ID:47730

General Information
Structure
Molecular Formula
C₁₂H₁₈FN₃O
Molecular Mass
239.2892232
Exact Mass
239.14339043
Charge
0
InChI
InChI=1S/C12H18FN3O/c13-10-1-2-12(11(14)9-10)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2
InChIKey
PZJLYZOAPXOEMC-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1N)F
Isomeric Smiles
N1(c2c(cc(cc2)F)N)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4475521
LogD (pH = 7.4)
0.19338192
Log P
0.5520832
Molar Refractivity
67.7458
Polarizability
24.751638
Polar Surface Area
52.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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