Molecule

ID:65475

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₄N
Molecular Mass
241.1842928
Exact Mass
241.05146211
Charge
0
InChI
InChI=1S/C12H7F4N/c13-11-6-9(8-1-3-17-4-2-8)5-10(7-11)12(14,15)16/h1-7H
InChIKey
XTKRUNIOBLPQNA-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(cc(c1)C(F)(F)F)c1ccncc1
Isomeric Smiles
c1cc(ccn1)c1cc(cc(c1)C(F)(F)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3343916
LogD (pH = 7.4)
3.422075
Log P
3.4233491
Molar Refractivity
55.2274
Polarizability
21.087416
Polar Surface Area
12.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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