Molecule

ID:93154

General Information
Structure
MolImage
Molecular Formula
C₈H₉F₃N₂O₂
Molecular Mass
222.1644696
Exact Mass
222.0616122
Charge
0
InChI
InChI=1S/C8H9F3N2O2/c9-8(10,11)7(15)13-3-1-6(2-4-13)12-5-14/h6H,1-4H2
InChIKey
ORDNMLVALJVJIZ-UHFFFAOYSA-N
Canonic Smiles
O=C=NC1CCN(CC1)C(=O)C(F)(F)F
Isomeric Smiles
N1(C(=O)C(F)(F)F)CCC(CC1)N=C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.34340957
LogD (pH = 7.4)
0.34340957
Log P
0.34340957
Molar Refractivity
44.0707
Polarizability
16.185345
Polar Surface Area
49.74
Rotatable Bonds
2
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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