Molecule

ID:10477

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄F₃NO
Molecular Mass
317.3050696
Exact Mass
317.10274873
Charge
0
InChI
InChI=1S/C18H14F3NO/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/h1-10,17,23H,11H2
InChIKey
CKXRKWAKMIHZSV-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccc(cc1)C(F)(F)F)Cc1ccnc2c1cccc2
Isomeric Smiles
c1c(ccc(c1)C(Cc1ccnc2c1cccc2)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.290587
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.234922
LogD (pH = 7.4)
4.313195
Log P
4.3143005
Molar Refractivity
81.8067
Polarizability
31.668695
Polar Surface Area
33.12
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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