Molecule

ID:98539

General Information
Structure
Molecular Formula
C₁₁H₉F₃N₂
Molecular Mass
226.1977696
Exact Mass
226.07178296
Charge
0
InChI
InChI=1S/C11H9F3N2/c1-7-2-4-8(5-3-7)10-15-6-9(16-10)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKey
RHUFQNGBEGDCJM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1[nH]cc(n1)C(F)(F)F
Isomeric Smiles
n1c(c2ccc(cc2)C)[nH]cc1C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.918543
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.650404
LogD (pH = 7.4)
3.65646
Log P
3.6566663
Molar Refractivity
64.7573
Polarizability
20.215027
Polar Surface Area
28.68
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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