Molecule

ID:12235

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)14-8-5-13(6-9-14)17(23)11-15-10-7-12-3-1-2-4-16(12)22-15/h1-10H,11H2
InChIKey
VXZKLJWHMBIJEL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)Cc1ccc2c(n1)cccc2
Isomeric Smiles
C(=O)(Cc1nc2c(cc1)cccc2)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.2472
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.7789817
LogD (pH = 7.4)
4.78647
Log P
4.7865868
Molar Refractivity
80.7057
Polarizability
31.187151
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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