Molecule

ID:51076

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₄N
Molecular Mass
241.1842928
Exact Mass
241.05146211
Charge
0
InChI
InChI=1S/C12H7F4N/c13-11-2-1-9(7-10(11)12(14,15)16)8-3-5-17-6-4-8/h1-7H
InChIKey
NWIUVCJKXMFSPS-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1C(F)(F)F)c1ccncc1
Isomeric Smiles
C(c1c(ccc(c1)c1ccncc1)F)(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2993422
LogD (pH = 7.4)
3.4214756
Log P
3.4233491
Molar Refractivity
55.2274
Polarizability
21.08452
Polar Surface Area
12.89
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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