Molecule

ID:51851

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c1-14-7(13)5-2-3-12-4-6(5)8(9,10)11/h2-4H,1H3
InChIKey
GTTUAWQPZYOVBF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccncc1C(F)(F)F
Isomeric Smiles
c1(C(F)(F)F)c(C(=O)OC)ccnc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6363988
LogD (pH = 7.4)
1.6368926
Log P
1.6368989
Molar Refractivity
41.9001
Polarizability
15.263825
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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