Molecule

ID:42014

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃N₃O
Molecular Mass
267.2066296
Exact Mass
267.06194655
Charge
0
InChI
InChI=1S/C12H8F3N3O/c13-12(14,15)9-2-1-3-10(4-9)19-7-11(18)8(5-16)6-17/h1-4H,7,18H2
InChIKey
XJOVVNQAVNQVMG-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(COc1cccc(c1)C(F)(F)F)N)C#N
Isomeric Smiles
C(=C(COc1cc(ccc1)C(F)(F)F)N)(C#N)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5792575
LogD (pH = 7.4)
1.5792576
Log P
1.5792576
Molar Refractivity
62.5559
Polarizability
22.039425
Polar Surface Area
82.83
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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