Molecule

ID:100421

General Information
Structure
MolImage
Molecular Formula
C₈H₉F₃N₂O₂
Molecular Mass
222.1644696
Exact Mass
222.0616122
Charge
0
InChI
InChI=1S/C8H9F3N2O2/c1-14-6(15-2)5-3-4-12-7(13-5)8(9,10)11/h3-4,6H,1-2H3
InChIKey
CHSZUWDVGYPDPG-UHFFFAOYSA-N
Canonic Smiles
COC(c1ccnc(n1)C(F)(F)F)OC
Isomeric Smiles
n1c(ccnc1C(F)(F)F)C(OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8576697
LogD (pH = 7.4)
1.8576697
Log P
1.8576697
Molar Refractivity
45.3514
Polarizability
16.883287
Polar Surface Area
44.24
Rotatable Bonds
4
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
No Data Available
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Molecule Details
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References
Bioactivity
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