Molecule

ID:39904

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₃NO
Molecular Mass
251.2039296
Exact Mass
251.05579854
Charge
0
InChI
InChI=1S/C13H8F3NO/c14-13(15,16)11-5-6-12(17-7-11)10-3-1-9(8-18)2-4-10/h1-8H
InChIKey
SBXWMOPSHGIWEN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
c1(cnc(c2ccc(C=O)cc2)cc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3765829
LogD (pH = 7.4)
3.3789694
Log P
3.379
Molar Refractivity
61.223
Polarizability
23.254883
Polar Surface Area
29.96
Rotatable Bonds
3
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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