Molecule

ID:53971

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClF₃N₃O₃
Molecular Mass
311.6449696
Exact Mass
311.0284535
Charge
0
InChI
InChI=1S/C10H9ClF3N3O3/c11-9-8(17(18)19)6(10(12,13)14)5-7(15-9)16-1-3-20-4-2-16/h5H,1-4H2
InChIKey
NFXGUTCZTILBGX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Cl)nc(cc1C(F)(F)F)N1CCOCC1
Isomeric Smiles
N1(CCOCC1)c1cc(c(c(n1)Cl)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.8816288
LogD (pH = 7.4)
2.8816288
Log P
2.8816288
Molar Refractivity
66.8822
Polarizability
23.377811
Polar Surface Area
71.18
Rotatable Bonds
3
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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