Molecule

ID:98958

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)11-2-1-7-17-12(11)19-10-5-3-9(8-18)4-6-10/h1-8H
InChIKey
TVMLSPSVNXNJMM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)Oc1ncccc1C(F)(F)F
Isomeric Smiles
n1c(c(ccc1)C(F)(F)F)Oc1ccc(cc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.440654
LogD (pH = 7.4)
3.4406688
Log P
3.4406688
Molar Refractivity
63.0131
Polarizability
22.8104
Polar Surface Area
39.19
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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