Molecule

ID:19727

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)14-8-9-17(16(22)10-14)23-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11,22H2
InChIKey
PVQHOITUTHDXSK-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1OCc1cccc2c1cccc2)C(F)(F)F
Isomeric Smiles
C(c1cc(c(OCc2c3c(ccc2)cccc3)cc1)N)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5746956
LogD (pH = 7.4)
4.5783997
Log P
4.578447
Molar Refractivity
84.2581
Polarizability
31.984488
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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