Molecule

ID:41176

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O₈
Molecular Mass
366.2036696
Exact Mass
366.03109992
Charge
0
InChI
InChI=1S/C12H9F3N2O8/c1-24-10(18)9(11(19)25-2)8-6(16(20)21)3-5(12(13,14)15)4-7(8)17(22)23/h3-4,9H,1-2H3
InChIKey
JKMZBBUTIMVZME-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])C(=O)OC
Isomeric Smiles
c1c(cc(c(c1[N+](=O)[O-])C(C(=O)OC)C(=O)OC)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.7918806
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.2162557
LogD (pH = 7.4)
0.7875766
Log P
2.395278
Molar Refractivity
73.8186
Polarizability
26.715574
Polar Surface Area
144.24
Rotatable Bonds
8
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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