Molecule

ID:61230

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₂N₅
Molecular Mass
277.2726264
Exact Mass
277.11390188
Charge
0
InChI
InChI=1S/C13H13F2N5/c1-7-5-8(2)18-13(17-7)20-12(16)19-11-4-3-9(14)6-10(11)15/h3-6H,1-2H3,(H3,16,17,18,19,20)
InChIKey
XBNVLMASXWRGKK-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1ccc(cc1F)F)Nc1nc(C)cc(n1)C
Isomeric Smiles
c1c(nc(nc1C)NC(=N)Nc1ccc(cc1F)F)C
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.280867
LogD (pH = 7.4)
2.4324143
Log P
2.4347365
Molar Refractivity
84.7509
Polarizability
25.930943
Polar Surface Area
73.69
Rotatable Bonds
2
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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