Molecule

ID:38270

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Cl₂F₃N₄
Molecular Mass
343.1755096
Exact Mass
342.06258652
Charge
0
InChI
InChI=1S/C12H13F3N4.2ClH/c13-12(14,15)10-6-9(8-2-1-3-16-7-8)19-5-4-17-11(19)18-10;;/h4-6,8,16H,1-3,7H2;2*1H
InChIKey
VQBRMOGRBHNORD-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(C2CCCNC2)n2c(n1)ncc2)(F)F.Cl.Cl
Isomeric Smiles
c12n(c(cc(n1)C(F)(F)F)C1CNCCC1)ccn2.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1454198
LogD (pH = 7.4)
-1.2508686
Log P
1.0596627
Molar Refractivity
65.668
Polarizability
23.499886
Polar Surface Area
42.22
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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