Molecule

ID:99523

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₂
Molecular Mass
226.1977696
Exact Mass
226.07178296
Charge
0
InChI
InChI=1S/C11H9F3N2/c1-6-4-9(15)8-3-2-7(11(12,13)14)5-10(8)16-6/h2-5H,1H3,(H2,15,16)
InChIKey
XOCNDKPCAIPSRG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(N)c2c(n1)cc(cc2)C(F)(F)F
Isomeric Smiles
n1c(cc(c2ccc(cc12)C(F)(F)F)N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.54197013
LogD (pH = 7.4)
1.3835074
Log P
2.3111932
Molar Refractivity
55.2449
Polarizability
20.826664
Polar Surface Area
38.91
Rotatable Bonds
1
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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