Molecule

ID:43580

General Information
Structure
Molecular Formula
C₁₁H₉F₃N₂O₂
Molecular Mass
258.1965696
Exact Mass
258.0616122
Charge
0
InChI
InChI=1S/C11H9F3N2O2/c1-2-18-10(17)8-6-16-5-7(11(12,13)14)3-4-9(16)15-8/h3-6H,2H2,1H3
InChIKey
NPJTXOGHERSPFX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn2c(n1)ccc(c2)C(F)(F)F
Isomeric Smiles
c1(cn2c(cc1)nc(c2)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1722987
LogD (pH = 7.4)
2.18339
Log P
2.1835332
Molar Refractivity
58.312
Polarizability
20.868357
Polar Surface Area
43.6
Rotatable Bonds
4
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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