Molecule

ID:43307

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃NO
Molecular Mass
213.1559496
Exact Mass
213.04014848
Charge
0
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)9-3-1-2-7(4-9)8(5-14)6-15/h1-4,6,15H/b8-6+
InChIKey
UUHQFPZKTAMWSO-SOFGYWHQSA-N
Canonic Smiles
O/C=C(/c1cccc(c1)C(F)(F)F)\C#N
Isomeric Smiles
C(c1cc(/C(=C/O)/C#N)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
6.6989007
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6864572
LogD (pH = 7.4)
1.9338046
Log P
2.7130866
Molar Refractivity
48.6742
Polarizability
17.330116
Polar Surface Area
44.02
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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