Molecule
ID:96026
General Information
Molecular Formula
C₁₃H₁₇Cl₂FN₄
Molecular Mass
319.2052832
Exact Mass
318.08143014
Charge
0
InChI
InChI=1S/C13H17ClFN4.ClH/c14-12-2-1-3-13(15)11(12)4-19-8-16-5-17(9-19)7-18(6-16)10-19;/h1-3H,4-10H2;1H/q+1;/p-1
InChIKey
LCYJBYFVJRVXCB-UHFFFAOYSA-M
Canonic Smiles
Fc1cccc(c1C[N+]12CN3CN(C2)CN(C1)C3)Cl.[Cl-]
Isomeric Smiles
[N+]12(CN3CN(C1)CN(C2)C3)Cc1c(cccc1F)Cl.[Cl-]
Calculated Properties
JChem
Acid pKa
17.86483
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.298983
LogD (pH = 7.4)
-1.298983
Log P
-1.298983
Molar Refractivity
82.5428
Polarizability
28.630136
Polar Surface Area
9.72
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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