Molecule

ID:47662

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅F₃N₂
Molecular Mass
256.2668096
Exact Mass
256.11873315
Charge
0
InChI
InChI=1S/C13H15F3N2/c1-3-7-18(8-4-2)12-6-5-10(9-11(12)17)13(14,15)16/h3-6,9H,1-2,7-8,17H2
InChIKey
LSYKHRALRARPJB-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ccc(cc1N)C(F)(F)F)CC=C
Isomeric Smiles
C(c1cc(c(cc1)N(CC=C)CC=C)N)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5910141
LogD (pH = 7.4)
3.5926905
Log P
3.592712
Molar Refractivity
69.4861
Polarizability
24.174145
Polar Surface Area
29.26
Rotatable Bonds
6
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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