Molecule

ID:47794

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂F₃N₃O
Molecular Mass
259.2276896
Exact Mass
259.09324668
Charge
0
InChI
InChI=1S/C11H12F3N3O/c12-11(13,14)8-5-7(15)1-2-9(8)17-4-3-16-10(18)6-17/h1-2,5H,3-4,6,15H2,(H,16,18)
InChIKey
VZTGHCJFTAUWQP-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ccc(cc1C(F)(F)F)N
Isomeric Smiles
c1(C(F)(F)F)c(N2CC(=O)NCC2)ccc(c1)N
Calculated Properties
JChem
Acid pKa
12.433798
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.77344733
LogD (pH = 7.4)
0.8522954
Log P
0.85340405
Molar Refractivity
61.9952
Polarizability
21.698631
Polar Surface Area
58.36
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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