Molecule

ID:116559

General Information
Structure
Molecular Formula
C₁₂H₁₄F₂N₆
Molecular Mass
280.2765664
Exact Mass
280.12480092
Charge
0
InChI
InChI=1S/C12H14F2N6/c13-10-2-1-9(7-11(10)14)20-12(16-17-18-20)8-19-5-3-15-4-6-19/h1-2,7,15H,3-6,8H2
InChIKey
DZSGGHPJAXBSGB-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1F)n1nnnc1CN1CCNCC1
Isomeric Smiles
c1(n(nnn1)c1cc(c(cc1)F)F)CN1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.3410773
LogD (pH = 7.4)
-1.0286729
Log P
0.77470887
Molar Refractivity
72.0508
Polarizability
26.597162
Polar Surface Area
58.87
Rotatable Bonds
3
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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