Molecule

ID:98352

General Information
Structure
Molecular Formula
C₁₀H₁₁F₃N₂O₃
Molecular Mass
264.2011496
Exact Mass
264.07217688
Charge
0
InChI
InChI=1S/C10H11F3N2O3/c1-18-5-4-14-8-3-2-7(10(11,12)13)6-9(8)15(16)17/h2-3,6,14H,4-5H2,1H3
InChIKey
KYEGXXPRPYEOEU-UHFFFAOYSA-N
Canonic Smiles
COCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
FC(c1cc(c(cc1)NCCOC)[N+](=O)[O-])(F)F
Calculated Properties
JChem
Acid pKa
14.006434
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8668811
LogD (pH = 7.4)
2.866881
Log P
2.8668811
Molar Refractivity
60.5937
Polarizability
20.947165
Polar Surface Area
67.08
Rotatable Bonds
6
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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