Molecule

ID:65472

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃N
Molecular Mass
223.1938296
Exact Mass
223.06088392
Charge
0
InChI
InChI=1S/C12H8F3N/c13-12(14,15)11-3-1-9(2-4-11)10-5-7-16-8-6-10/h1-8H
InChIKey
XKLRYMRLOBCRPN-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(cc1)c1ccncc1)(F)F
Isomeric Smiles
c1cc(ccn1)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1593418
LogD (pH = 7.4)
3.2788222
Log P
3.2806473
Molar Refractivity
55.011
Polarizability
21.307646
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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