Molecule

ID:101347

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₃NO₂
Molecular Mass
267.2033296
Exact Mass
267.05071316
Charge
0
InChI
InChI=1S/C13H8F3NO2/c14-13(15,16)10-5-6-11(17-7-10)8-1-3-9(4-2-8)12(18)19/h1-7H,(H,18,19)
InChIKey
FSLUYPHZCSKJJZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
C(c1cnc(c2ccc(C(=O)O)cc2)cc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
4.0222764
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.75611
LogD (pH = 7.4)
0.1324557
Log P
2.9281044
Molar Refractivity
61.8952
Polarizability
23.763992
Polar Surface Area
50.19
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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