Molecule

ID:101063

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃NO₂
Molecular Mass
191.1073696
Exact Mass
191.01941303
Charge
0
InChI
InChI=1S/C7H4F3NO2/c1-4-2-5(11-3-12)6(13-4)7(8,9)10/h2H,1H3
InChIKey
WTKWFNIIIXNTDO-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cc(oc1C(F)(F)F)C
Isomeric Smiles
c1(c(cc(o1)C)N=C=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.020458
LogD (pH = 7.4)
2.020458
Log P
2.020458
Molar Refractivity
38.6443
Polarizability
12.896897
Polar Surface Area
42.57
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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