Molecule

ID:45161

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₃N₄
Molecular Mass
282.2643296
Exact Mass
282.1092311
Charge
0
InChI
InChI=1S/C13H13F3N4/c14-13(15,16)12-18-10-4-2-1-3-9(10)11(19-12)20-7-5-17-6-8-20/h1-4,17H,5-8H2
InChIKey
LWSGBZTUVZBWPE-UHFFFAOYSA-N
Canonic Smiles
FC(c1nc(N2CCNCC2)c2c(n1)cccc2)(F)F
Isomeric Smiles
n1c(c2c(nc1C(F)(F)F)cccc2)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.25310206
LogD (pH = 7.4)
1.8944503
Log P
3.2555802
Molar Refractivity
69.9326
Polarizability
26.365788
Polar Surface Area
41.05
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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