Molecule

ID:97549

General Information
Structure
Molecular Formula
C₉H₃F₄NO₂
Molecular Mass
233.1192328
Exact Mass
233.00999122
Charge
0
InChI
InChI=1S/C9H3F4NO2/c10-8(11)9(12,13)16-7-3-5(4-14)1-2-6(7)15-8/h1-3H
InChIKey
QPYMMYGNDXPHIU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)OC(C(O2)(F)F)(F)F
Isomeric Smiles
O1C(C(Oc2cc(ccc12)C#N)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0387518
LogD (pH = 7.4)
3.0387518
Log P
3.0387518
Molar Refractivity
43.8672
Polarizability
16.003088
Polar Surface Area
42.25
Rotatable Bonds
0
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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