Molecule

ID:98627

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClF₃N₂O₄
Molecular Mass
298.6031496
Exact Mass
297.99681902
Charge
0
InChI
InChI=1S/C9H6ClF3N2O4/c1-4(16)14-8-6(10)2-5(19-9(11,12)13)3-7(8)15(17)18/h2-3H,1H3,(H,14,16)
InChIKey
STTLLCCNWMZSAD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(Cl)cc(cc1[N+](=O)[O-])OC(F)(F)F
Isomeric Smiles
N(c1c(cc(cc1Cl)OC(F)(F)F)[N+](=O)[O-])C(=O)C
Calculated Properties
JChem
Acid pKa
11.059786
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1860955
LogD (pH = 7.4)
3.1860063
Log P
3.1860967
Molar Refractivity
56.1208
Polarizability
21.410011
Polar Surface Area
84.15
Rotatable Bonds
4
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
No Data Available
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Molecule Details
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References
Bioactivity
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