Molecule

ID:47792

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀F₃N₃
Molecular Mass
335.3667096
Exact Mass
335.16093232
Charge
0
InChI
InChI=1S/C18H20F3N3/c19-18(20,21)16-12-15(22)6-7-17(16)24-10-8-23(9-11-24)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,22H2
InChIKey
IMFBMVDMGQPRRE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(F)(F)F)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1(C(F)(F)F)c(N2CCN(Cc3ccccc3)CC2)ccc(c1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1693898
LogD (pH = 7.4)
2.989575
Log P
3.7018049
Molar Refractivity
91.8234
Polarizability
33.16045
Polar Surface Area
32.5
Rotatable Bonds
4
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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