Molecule

ID:20184

General Information
Structure
Molecular Formula
C₁₈H₁₄F₃NO
Molecular Mass
317.3050696
Exact Mass
317.10274873
Charge
0
InChI
InChI=1S/C18H14F3NO/c19-18(20,21)16-10-14(22)8-9-17(16)23-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11,22H2
InChIKey
PFPWCVRBXBIZTH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(F)(F)F)OCc1cccc2c1cccc2
Isomeric Smiles
c1(C(F)(F)F)c(OCc2c3c(ccc2)cccc3)ccc(c1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5590706
LogD (pH = 7.4)
4.5781975
Log P
4.578447
Molar Refractivity
84.2581
Polarizability
31.983212
Polar Surface Area
35.25
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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