Molecule

ID:95049

General Information
Structure
Molecular Formula
C₇H₄ClF₃N₂O₃
Molecular Mass
256.5664696
Exact Mass
255.98625434
Charge
0
InChI
InChI=1S/C7H4ClF3N2O3/c8-3-1-4(12)5(13(14)15)2-6(3)16-7(9,10)11/h1-2H,12H2
InChIKey
NFVAJIPVDHPZKP-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(N)c(cc1OC(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
Nc1c(cc(c(c1)Cl)OC(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.231824
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7694595
LogD (pH = 7.4)
3.7694602
Log P
3.7694602
Molar Refractivity
44.954
Polarizability
17.675564
Polar Surface Area
78.39
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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