Molecule

ID:12236

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂F₃NO
Molecular Mass
315.2891896
Exact Mass
315.08709867
Charge
0
InChI
InChI=1S/C18H12F3NO/c19-18(20,21)14-7-5-12(6-8-14)17(23)11-13-9-10-22-16-4-2-1-3-15(13)16/h1-10H,11H2
InChIKey
OSEATGPRADZRND-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)Cc1ccnc2c1cccc2
Isomeric Smiles
C(=O)(Cc1ccnc2c1cccc2)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.759321
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.367515
LogD (pH = 7.4)
4.400187
Log P
4.4007363
Molar Refractivity
81.0777
Polarizability
31.186928
Polar Surface Area
29.96
Rotatable Bonds
4
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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